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1317-70-0 molecular structure
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dioxotitanium

ChemBase ID: 129924
Molecular Formular: O2Ti
Molecular Mass: 79.8658
Monoisotopic Mass: 79.93777554
SMILES and InChIs

SMILES:
O=[Ti]=O
Canonical SMILES:
O=[Ti]=O
InChI:
InChI=1S/2O.Ti
InChIKey:
GWEVSGVZZGPLCZ-UHFFFAOYSA-N

Cite this record

CBID:129924 http://www.chembase.cn/molecule-129924.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dioxotitanium
IUPAC Traditional name
titanium dioxide
Synonyms
Aeroxide® P25
Titanium dioxide
Titanium(IV) oxide, mixture of rutile and anatase
Titanium(IV) oxide, anatase
Titania
Rutile
Anatase
Brookite
Titanium dioxide
Titanium(IV) oxide
Titanium(IV) oxide, rutile
Titanium dioxide, extremely fine-crystalline
Hombikat
Titanii dioxidum
氧化钛(IV),金红石和锐钛矿混合物
二氧化钛
氧化钛(IV),锐钛矿
钛白
氧化钛(IV)
氧化钛(IV),金红石
二氧化钛,超细晶
氧化钛
CAS Number
1317-70-0
1317-80-2
13463-67-7
EC Number
236-675-5
215-282-2
215-280-1
MDL Number
MFCD00011269
PubChem SID
24848462
24853422
24882709
24882641
24882710
24854937
24853872
24882841
24882842
24885378
24852290
24878041
24882711
24848458
162224210
24852292
PubChem CID
26042
CHEBI ID
32234
CHEMBL
1201136
Chemspider ID
24256
KEGG ID
C13409
Unique Ingredient Identifier
15FIX9V2JP
Wikipedia Title
Titanium_dioxide

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7028  LogD (pH = 7.4) -0.7028 
Log P -0.7028  Molar Refractivity 2.8858 cm3
Polarizability 4.3515534 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
insoluble in water expand Show data source
Apperance
(single crystal substrate) expand Show data source
(single side polished) expand Show data source
dispersion expand Show data source
nanoparticles expand Show data source
nanopowder expand Show data source
paste expand Show data source
powder expand Show data source
powder and chunks expand Show data source
single crystal substrate expand Show data source
single side polished expand Show data source
White solid expand Show data source
Melting Point
>350 °C(lit.) expand Show data source
1825 °C(lit.) expand Show data source
1840 °C expand Show data source
1843 °C expand Show data source
1850 °C expand Show data source
Boiling Point
>135 °C expand Show data source
>200 °C expand Show data source
100 °C expand Show data source
2972 °C expand Show data source
Flash Point
>100 °C expand Show data source
>212 °F expand Show data source
27 °C expand Show data source
80.6 °F expand Show data source
Non-flammable expand Show data source
Density
1.2 g/mL±0.05 at 25 °C expand Show data source
1.3 g/mL±0.2 at 25 °C expand Show data source
1.8 g/mL±0.2 at 25 °C expand Show data source
3.9 g/mL at 25 °C(lit.) expand Show data source
4.17 g/mL at 25 °C(lit.) expand Show data source
4.23 g/cm3 expand Show data source
4.26 g/mL at 25 °C expand Show data source
4.26 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
2.488 (anatase)
2.583 (brookite)
2.609 (rutile)
expand Show data source
Viscosity
<1.5 mPa.s expand Show data source
Odor
odorless expand Show data source
Std enthalpy of formation
-945 kJ·mol-1 expand Show data source
Std molar entropy
50 J·mol-1·K-1 expand Show data source
pH
3.0-5.0 (4% in H2O, suspension) expand Show data source
Transmittance
0.5-4.5 μm expand Show data source
Semiconductor Properties
<001> expand Show data source
<100> expand Show data source
<110> expand Show data source
RTECS
BV6550000 expand Show data source
VM2940000 expand Show data source
XR2275000 expand Show data source
XR2775000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1307 expand Show data source
MSDS Link
Download expand Show data source
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German water hazard class
1 expand Show data source
2 expand Show data source
3 expand Show data source
nwg expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-20/21-34 expand Show data source
20-36/37/38 expand Show data source
22-36 expand Show data source
36 expand Show data source
40 expand Show data source
Safety Statements
26 expand Show data source
26-36 expand Show data source
26-36/37/39-45 expand Show data source
36/37 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
NFPA704
NFPA 704 diagram
0
1
0
expand Show data source
GHS Hazard statements
H226-H312 + H332-H314 expand Show data source
H302-H319 expand Show data source
H315-H319-H332-H335 expand Show data source
H351 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
P281 expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1307 3/PG 3 expand Show data source
Purity
≥97% expand Show data source
≥98.0% expand Show data source
≥99% expand Show data source
≥99% trace metals basis expand Show data source
≥99.0% expand Show data source
≥99.5% trace metals basis expand Show data source
≥99.9% trace metals basis expand Show data source
98.0-100.5% expand Show data source
99.0-100.5% (calc. on dry substance) expand Show data source
99.5% trace metals basis expand Show data source
99.7% trace metals basis expand Show data source
99.8% trace metals basis expand Show data source
99.9% trace metals basis expand Show data source
99.99% trace metals basis expand Show data source
99.995% trace metals basis expand Show data source
99-100.5% expand Show data source
Concentration
33-37 wt. % in H2O expand Show data source
43-47 wt. % in xylene expand Show data source
53-57 wt. % in diethylene glycol monobutyl ether/ethylene glycol expand Show data source
Grade
catalyst grade (for rearrangement reactions) expand Show data source
JIS special grade expand Show data source
optical grade expand Show data source
Ph Eur expand Show data source
puriss. expand Show data source
ReagentPlus® expand Show data source
SAJ first grade expand Show data source
Particle Size
~1 μm expand Show data source
~15 nm (primary particle size of starting nanopowder) expand Show data source
~21 nm (primary particle size of starting nanopowder) expand Show data source
<100 nm expand Show data source
<100 nm (BET) expand Show data source
<100 nm (DLS) expand Show data source
<150 nm (DLS) expand Show data source
<25 nm expand Show data source
<250 nm (DLS) expand Show data source
<5 μm expand Show data source
<50 nm (XRD) expand Show data source
21 nm (TEM) expand Show data source
-325 mesh expand Show data source
Compostion
anatase expand Show data source
rutile, ~90% expand Show data source
Suitability
complies for appearance of solution expand Show data source
Description
single side polished expand Show data source
Impurities
≤0.002% heavy metals (as Pb) expand Show data source
≤0.25% water-soluble matter expand Show data source
≤0.5% in acid (HCl 0,5 mol/l) sol. matter expand Show data source
≤0.5% water-soluble matter(hot) expand Show data source
acidity or alkalinity, complies expand Show data source
residual solvents, complies expand Show data source
Cation Traces
As: ≤1 mg/kg expand Show data source
As: ≤5 mg/kg expand Show data source
Ba:, in accordance expand Show data source
Fe: ≤50 mg/kg expand Show data source
Pb: ≤20 mg/kg expand Show data source
Pb: ≤50 mg/kg expand Show data source
Sb: ≤50 mg/kg expand Show data source
Contains
1% Mn as dopant expand Show data source
Surface Area
>14.0 m2/g expand Show data source
35-65 m2/g expand Show data source
35-65 m2/g (BET) expand Show data source
BET surf. area 50 m2/g±18 (BET surface area of starting nanopowder) expand Show data source
BET surf. area 90 m2/g±25 (BET surface area of starting nanopowder) expand Show data source
spec. surface area 130-190 m2/g expand Show data source
spec. surface area 45-55 m2/g expand Show data source
Loss on Drying
≤0.5% loss on drying, 105 °C, 3h expand Show data source
≤0.5% loss on ignition, 1000 °C, 2 h expand Show data source
≤0.5% loss on ignition, 800 °C expand Show data source
≤3% loss on drying expand Show data source
Quality
meets analytical specification of Ph. Eur., BP, USP expand Show data source
Bulk Density
0.04-0.06 g/mL expand Show data source
0.06-0.10 g/mL expand Show data source
Hardness
7 mohs expand Show data source
Pharmacopeia
testing & handling conforms to Pharmacopeia expand Show data source
L × W × Thickness
10 mm × 10 mm × 0.5 mm expand Show data source
diam. × L
~10 nm × 40 nm expand Show data source
Linear Formula
TiO2 expand Show data source