7-Methylbenzo(a)pyrene
Basic information
- CAS
63041-77-0- Standard SMILES
Cc1cccc2c1cc1ccc3cccc4ccc2c1c34- InChIKey
PYVWGNPFWVQISD-UHFFFAOYSA-N- Molecular formula
- C21H14
- Average molar mass
- 266.3 g/mol
- Monoisotopic mass
- 266.10955045
Names & identifiers
- Preferred name
- 7-Methylbenzo(a)pyrene
- IUPAC
- 7-methylbenzo[a]pyrene
- English name
- 7-Methylbenzo[a]pyrene
- Molecular formula
- C21H14
- Molecular weight
- 266.34
Names & synonyms
7-Methylbenzo[a]pyrene63041-77-07-Methylbenzo(a)pyreneDTXSID7049340BENZO(a)PYRENE, 7-METHYL-6J4BS15OLBDTXCID7029297RefChem:106370633-111-3CCRIS 24404'-Methylbenzo(a)pyrene4'-Methyl-3:4-benzpyrene
Show more names
7-methyl-benzo(a)pyren4’-methylbenzo(a)pyrene4’-methyl-3:4-benzpyreneBenzo[a]pyrene, 7-methyl-7-Methylbenz[a]pyrene@50 μg/mL in Toluene
BRN 22672287-Methylbenz[a]pyrene7-Methylbenzo[alpha]pyreneUNII-6J4BS15OLB7-methylbenzo[pqr]tetrapheneSCHEMBL5312377-Methylbenzo[a]pyrene, 98%CHEMBL3181846
Database identifiers
- CAS
63041-77-0- PubChem CID
- 44368
- DTXSID
DTXSID7049340- ChEMBL
CHEMBL3181846- UNII
- 6J4BS15OLB
- EC Number
- 633-111-3
- Nikkaji
- J65.892H
Properties
Computed structural properties
- XLogP
- 6.9
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 399
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 219 · 219-220 °C(lit.)
- Boiling point
- 509.54 °C · 509.54°C (rough estimate)
- Density
- 1.134 · 1.1340 (estimate)
- refractive index
- 1.853 · 1.8530 (estimate)
- InChI
- 1S/C21H14/c1-13-4-2-7-17-18-11-10-15-6-3-5-14-8-9-16(12-19(13)17)21(18)20(14)15/h2-12H,1H3
- InChIKey
- PYVWGNPFWVQISD-UHFFFAOYSA-N
- SMILES
- Cc1cccc2c1cc3ccc4cccc5ccc2c3c45
- FDA UNII
- 6 J4BS15OLB · 6J4BS15OLB
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- DJ7440000
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
Suppliers
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Related reactions
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Compound notes
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