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120-12-7 molecular structure
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anthracene

ChemBase ID: 5023
Molecular Formular: C14H10
Molecular Mass: 178.2292
Monoisotopic Mass: 178.07825032
SMILES and InChIs

SMILES:
c12ccccc1cc1ccccc1c2
Canonical SMILES:
c1ccc2c(c1)cc1c(c2)cccc1
InChI:
InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H
InChIKey:
MWPLVEDNUUSJAV-UHFFFAOYSA-N

Cite this record

CBID:5023 http://www.chembase.cn/molecule-5023.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
anthracene
IUPAC Traditional name
anthracene
Synonyms
ANTHRACENE
Anthraxcene
Paranaphthalene
Anthracene
ANTHRACENE, SCINTILLATOR
N-β-Alanyl-3-methyl-L-histidine Nitrate
L-Anserine Nitrate Salt
Anthracene solution
蒽 溶液
CAS Number
120-12-7
10030-52-1
EC Number
204-371-1
MDL Number
MFCD00001240
Beilstein Number
1905429
Merck Index
14682
PubChem SID
160968455
24872114
24891381
24864949
24869704
24859965
24848489
24872170
99443843
PubChem CID
8418
CHEBI ID
35298
CHEMBL
333179
Chemspider ID
8111
DrugBank ID
DB07372
KEGG ID
C14315
Unique Ingredient Identifier
EH46A1TLD7
Wikipedia Title
Anthracene
Color Index Number
10790

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 3.9521992  LogD (pH = 7.4) 3.9521992 
Log P 3.9521992  Molar Refractivity 58.9584 cm3
Polarizability 25.772398 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 4.56  LOG S -5.57 
Solubility (Water) 4.84e-04 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
alcohols: soluble expand Show data source
benzene: soluble expand Show data source
chloroform: soluble expand Show data source
hydronaphthalenes: soluble expand Show data source
supercritical carbon dioxide: soluble expand Show data source
Water expand Show data source
Water: none
Methanol: 0.908g per liter
Hexane: 1.64g per liter
expand Show data source
Apperance
blue-violet fluorescence expand Show data source
Colorless expand Show data source
Crystalline expand Show data source
off-white to yellow powder expand Show data source
white powder expand Show data source
White to Off-White Powder expand Show data source
Melting Point
210-215 °C expand Show data source
210-215 °C(lit.) expand Show data source
210-215°C expand Show data source
213-216°C expand Show data source
214-216 °C expand Show data source
214-218°C expand Show data source
216.4°C expand Show data source
218°C expand Show data source
226-228°C expand Show data source
Boiling Point
340 °C(lit.) expand Show data source
340°C expand Show data source
340-342°C expand Show data source
Flash Point
1.4 °F expand Show data source
121 °C expand Show data source
121°C(249°F) expand Show data source
-17 °C expand Show data source
249.8 °F expand Show data source
250 °F expand Show data source
48.2 °F expand Show data source
9 °C expand Show data source
Auto Ignition Point
1004 °F expand Show data source
Density
1.25 g/cm3 at 19.85 °C, Solid
0.969 g/cm3 at 220 °C, liquid
expand Show data source
1.250 expand Show data source
Vapor Pressure
1 mmHg ( 145 °C) expand Show data source
Vapor Density
6.15 (vs air) expand Show data source
Orbital energy
HOMO 5.7 eV expand Show data source
LUMO 1.7 eV expand Show data source
RTECS
CA9350000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1090 expand Show data source
3077 expand Show data source
UN3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
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German water hazard class
1 expand Show data source
2 expand Show data source
Hazard Class
3 expand Show data source
9 expand Show data source
Packing Group
2 expand Show data source
3 expand Show data source
III expand Show data source
Risk Statements
11-23/24/25-39/23/24/25-51/53 expand Show data source
11-36-50/53-66-67 expand Show data source
36/37/38-50/53 expand Show data source
43-50/53 expand Show data source
R:45 expand Show data source
Safety Statements
16-26-61 expand Show data source
16-36/37-45-61 expand Show data source
24-37-60-61 expand Show data source
26-60-61 expand Show data source
S:45-53 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H225-H301 + H311 + H331-H370-H411 expand Show data source
H225-H319-H336-H410 expand Show data source
H315-H319-H335-H410 expand Show data source
H400-H410-H317 expand Show data source
GHS Precautionary statements
P210-P260-P273-P280-P301 + P310-P311 expand Show data source
P210-P261-P273-P305 + P351 + P338-P501 expand Show data source
P261-P273-P305 + P351 + P338-P501 expand Show data source
P261-P280-P302+P352-P321-P363-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 1090 3/PG 2 expand Show data source
UN 3077 9/PG 3 expand Show data source
Supplemental Hazard Statements
Repeated exposure may cause skin dryness or cracking. expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... CYP1A2(1544) expand Show data source
Purity
~98% expand Show data source
≥90% (GC) expand Show data source
≥96.0% (GC) expand Show data source
≥99% expand Show data source
90+% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Concentration
1000 μg/mL in acetone expand Show data source
200 μg/mL in methanol expand Show data source
Grade
analytical standard expand Show data source
analytical standard, for environmental analysis expand Show data source