CAS 27798-39-6 1-Benzyl-3-bromobenzene (HCID 597532)

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Basic information

CAS: 27798-39-6
Standard SMILES: Brc1cccc(Cc2ccccc2)c1
InChIKey: KMBNQIVUWJLMIN-UHFFFAOYSA-N
Molecular formula: C13H11Br
Average molar mass: 247.13 g/mol
Monoisotopic mass: 246.00441245

Names & identifiers

Preferred name: 1-Benzyl-3-bromobenzene
IUPAC: 1-benzyl-3-bromobenzene
English name: 1-benzyl-3-broMobenzene
Molecular formula: C13H11Br
Molecular weight: 247.13

Names & synonyms

1-Benzyl-3-bromobenzene27798-39-6DTXSID80344515RefChem:1054966DTXCID00295590Benzene, 1-bromo-3-(phenylmethyl)-MFCD184323751-Benzyl-3-bromo-benzene3-Bromodiphenylmethane3-Benzylbromobenzene; 3-Benzylphenyl bromide; 3-Bromodiphenylmethane; m-Bromodiphenylmethanep-Brom-diphenyl-methan(3-benzyl)phenyl bromide

Show more names

SCHEMBL47171-Benzyl-3-bromobenzene #SCHEMBL5252884SCHEMBL6978266SCHEMBL7495960SCHEMBL16601111SCHEMBL314994061-Bromo-3-(phenylmethyl)benzene

Database identifiers

CAS: 27798-39-6
PubChem CID: 597532
DTXSID: DTXSID80344515
EC Number: 156-480-8
Nikkaji: J987.559J

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 161

Physicochemical properties

Boiling point: 129 · 129-130 °C(Press: 1.0 Torr)
Density: 1.335 · 1.335±0.06 g/cm3(Predicted)
storage temp.: Refrigerator
solubility: Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly)
form: Oil
color: Clear Colourless
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses1-Benzyl-3-bromobenzene is used in the synthesis of inhibitors of HIV-1 integrase. It is also used to prepare C-arylglucoside inhibitors of renal sodium-dependent glucose transporter SGLT2.