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2498-75-1

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Basic Information
CAS No.: 2498-75-1
Name: 3-METHYLBENZ(A)ANTHRACENE
Article Data: 6
Molecular Structure:
Molecular Structure of 2498-75-1 (3-METHYLBENZ(A)ANTHRACENE)
Formula: C19H14
Molecular Weight: 242.32
Synonyms: 3-Methylbenz[a]anthracene;NSC 409462
Density: 1.164g/cm3
Melting Point: 156.5°C
Boiling Point: 449.4°Cat760mmHg
Flash Point: 217.8°C
Safety: Questionable carcinogen with experimental tumorigenic data. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 0.00000
LogP: 5.45460
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Chemistry

Molecule structure of 3-Methylbenz(a)anthracene (CAS NO.2498-75-1) :

IUPAC Name: 3-methylbenzo[a]anthracene 
Molecular Weight: 242.31446 g/mol
Molecular Formula: C19H14 
Density: 1.164 g/cm3 
Melting Point: 156.5 deg C
Boiling Point: 449.4 °C at 760 mmHg 
Flash Point: 217.8 °C
Index of Refraction: 1.748
Molar Refractivity: 84.6 cm3
Molar Volume: 208 cm3
Polarizability: 33.54*10-24 cm3
Surface Tension: 51.1 dyne/cm
Enthalpy of Vaporization: 68.09 kJ/mol
Vapour Pressure: 7.61E-08 mmHg at 25 °C 
log P (octanol-water): 6.070
Atmospheric OH Rate Constant: 1.31E-10 cm3/molecule-sec
XLogP3: 6.4 
Exact Mass: 242.10955
MonoIsotopic Mass: 242.10955
Heavy Atom Count: 19
Complexity: 320
Canonical SMILES: CC1=CC2=C(C=C1)C3=CC4=CC=CC=C4C=C3C=C2
InChI: InChI=1S/C19H14/c1-13-6-9-18-16(10-13)7-8-17-11-14-4-2-3-5-15(14)12-19(17)18/h2-12H,1H3
InChIKey of 3-Methylbenz(a)anthracene (CAS NO.2498-75-1) : VYZKVUIQCRWXJH-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

mma-sat 5 µg/plate

     CNREA8    Cancer Research. 36 (1976),4525.

Consensus Reports

EPA Genetic Toxicology Program.

Safety Profile

Questionable carcinogen with experimental tumorigenic data. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

 3-Methylbenz(a)anthracene (CAS NO.2498-75-1)  is also called 3-Methyl-1,2-benzanthracene ; 4-05-00-02562 (Beilstein Handbook Reference) ; BRN 1954998 ; CCRIS 1883 ; NSC 409462 ; Benz(a)anthracene, 3-methyl- .