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558-42-9 molecular structure
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1-chloro-2-methylpropan-2-ol

ChemBase ID: 88906
Molecular Formular: C4H9ClO
Molecular Mass: 108.56666
Monoisotopic Mass: 108.03419259
SMILES and InChIs

SMILES:
ClCC(C)(C)O
Canonical SMILES:
ClCC(O)(C)C
InChI:
InChI=1S/C4H9ClO/c1-4(2,6)3-5/h6H,3H2,1-2H3
InChIKey:
JNOZGFXJZQXOSU-UHFFFAOYSA-N

Cite this record

CBID:88906 http://www.chembase.cn/molecule-88906.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-2-methylpropan-2-ol
IUPAC Traditional name
2-propanol, 1-chloro-2-methyl-
Synonyms
1-Chloro-2-methylpropan-2-ol
2-(Chloromethyl)isopropanol
Chloro-tert-butanol
1-chloro-2-methylpropan-2-ol
Chloro-tert-butyl alcohol
1-Chloro-2-methyl-2-propanol
1-Chloro-2-methyl-2-propanol
氯叔丁醇
1-氯-2-甲基-2-丙醇
CAS Number
558-42-9
EC Number
209-196-4
MDL Number
MFCD00021807
Beilstein Number
1697054
PubChem SID
24855198
24850217
162075803
PubChem CID
68409

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.535249  H Acceptors
H Donor LogD (pH = 5.5) 0.8430645 
LogD (pH = 7.4) 0.8430644  Log P 0.8430645 
Molar Refractivity 26.6616 cm3 Polarizability 10.575196 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
124-125°C expand Show data source
124-128 °C(lit.) expand Show data source
124-128°C expand Show data source
Flash Point
100.4 °F expand Show data source
37°C expand Show data source
38 °C expand Show data source
38°C(100°F) expand Show data source
Density
1.05 expand Show data source
1.058 expand Show data source
1.058 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4400 expand Show data source
n20/D 1.439 expand Show data source
n20/D 1.439(lit.) expand Show data source
Hydrophobicity(logP)
0.536 expand Show data source
Storage Warning
Flammable/Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1987 expand Show data source
UN1987 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10 expand Show data source
10-36/37/38 expand Show data source
Safety Statements
23-24/25 expand Show data source
7-26-33-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1987 3/PG 3 expand Show data source
Purity
≥96.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
(CH3)2C(OH)CH2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 167592 external link
Packaging
50 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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