1-(Chloromethyl)pyrene

HCID 97581

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Basic information

CAS: 1086-00-6
Standard SMILES: ClCc1ccc2ccc3cccc4ccc1c2c34
InChIKey: MVNXSXOJYGSNQZ-UHFFFAOYSA-N
Molecular formula: C17H11Cl
Average molar mass: 250.7 g/mol
Monoisotopic mass: 250.054928

Names & identifiers

Preferred name: 1-(Chloromethyl)pyrene
IUPAC: 1-(chloromethyl)pyrene
English name: 1-Chloromethylpyrene
Molecular formula: C17H11Cl
Molecular weight: 250.72

Names & synonyms

1-Chloromethylpyrene1086-00-61-(chloromethyl)pyrenePyrene, 1-(chloromethyl)-B7AEW53FE3NSC-133487DTXSID00148597RefChem:431500DTXCID1071088679-667-0MFCD00962113CCRIS 1780

Show more names

1-(chloromethyl)-pyren1-Chloromethylpyrene >Pyrene, 1-(chloromethyl)-

NSC 133487BRN 1967710pyren-1-ylmethylchloride1-(Chloromethyl)-pyreneUNII-B7AEW53FE3C17H11ClSCHEMBL3491410NSC133487

Database identifiers

CAS: 1086-00-6
PubChem CID: 97581
DTXSID: DTXSID00148597
UNII: B7AEW53FE3
EC Number: 679-667-0
Nikkaji: J535.343B

Properties

Computed structural properties

XLogP: 5.4
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 18
Formal charge: 0
Complexity: 313

Physicochemical properties

Melting point: 144 · 144-145 °C
Boiling point: 434.1 · 434.1±14.0 °C(Predicted)
Density: 1.321 · 1.321±0.06 g/cm3(Predicted)
storage temp.: 0 °C · <0°C
form: powder to crystal
color: White to Orange to Green
FDA UNII: 7 AEW53FE3 · B7AEW53FE3
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RTECS: 2450700 · UR2450700
HS Code: 2902.9 · 2902.90.9000

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H400 (97.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAquatic Acute 1 (97.5%)

Safety data

rtecs: UR2450700
hs_code: 2902.90.9000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36
Hazard statements: H302+H312+H332-H315-H319
Precautionary statements: P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501

Chemistry & industry

Applications · 1 item

Uses1-Chloromethylpyrene is an alkylating agent that enters the DNA double helix structure through intercalation, forms covalent bonds with electrophilic groups, resulting in DNA cross-linking, thereby inhibiting the proliferation of tumor cells[1].