CAS 2116-36-1 1-Benzyl-4-bromobenzene (HCID 236000)

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Basic information

CAS: 2116-36-1
Standard SMILES: Brc1ccc(Cc2ccccc2)cc1
InChIKey: NNEOYCMCJMLRSD-UHFFFAOYSA-N
Molecular formula: C13H11Br
Average molar mass: 247.13 g/mol
Monoisotopic mass: 246.00441

Names & identifiers

Preferred name: 1-Benzyl-4-bromobenzene
IUPAC: 1-benzyl-4-bromobenzene
English name: 4-Bromodiphenylmethane
Molecular formula: C13H11Br
Molecular weight: 247.13

Names & synonyms

1-benzyl-4-bromobenzene2116-36-1DTXSID60284607Benzene, 1-bromo-4-(phenylmethyl)-RefChem:74999DTXCID40235758674-074-3InChI=1/C13H11Br/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H4-BROMODIPHENYLMETHANE1-benzyl-4-bromo-benzeneMFCD00053165C13H11Br

Show more names

p-Bromodiphenylmethane4-Bromo-1-benzylbenzene1-Bromo-4-benzylbenzene4-Bromophenylphenylmethane(4-Bromophenyl)phenylmethane1-bromo-4-(phenylmethyl)benzene4-Bromo-1-(phenylmethyl)benzene

NSC38004Benzyl-4-Bromobenzene4-bromo diphenylmethaneSCHEMBL1005021SCHEMBL7441695SCHEMBL27561411SCHEMBL28622263Methane, (p-bromophenyl)phenyl-

Database identifiers

CAS: 2116-36-1
PubChem CID: 236000
DTXSID: DTXSID60284607
EC Number: 674-074-3
Nikkaji: J308.040D

Properties

Computed structural properties

XLogP: 4.8
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 153

Physicochemical properties

Melting point: 110 · 110-112 °C
Boiling point: 124 °C · 124°C 4mm
Density: 1 · 1,34 g/cm3
storage temp.: Sealed in dry,Room Temperature
form: solid
Specific Gravity: 1.34 · 1.34
Appearance: Colorless to light yellow Liquid
InChI: 1S/C13H11Br/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKey: NNEOYCMCJMLRSD-UHFFFAOYSA-N
SMILES: Brc1ccc(Cc2ccccc2)cc1
CAS DataBase Reference: 2116 · 2116-36-1(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

Safety data

wgk: WGK 3
hs_code: 2903998090
risk_code: 36/37/38-50/53
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,N
safety_code: 26-36/37/39-61-60
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1
Precautionary statements: P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501