CAS 637-59-2 (3-Bromopropyl)benzene (HCID 12503)

Names & identifiers

Preferred name: (3-Bromopropyl)benzene
IUPAC: 3-bromopropylbenzene
English name: 1-Bromo-3-phenylpropane
Molecular formula: C9H11Br
Molecular weight: 199.09

Names & synonyms

(3-Bromopropyl)benzene1-BROMO-3-PHENYLPROPANE3-Phenylpropyl bromide3-bromopropylbenzene3-Bromo-1-phenylpropaneBenzene, (3-bromopropyl)-1-Phenyl-3-bromopropane(gamma-Bromopropyl)benzene(.gamma.-Bromopropyl)benzeneUNII-6VX623QN9VNSC 1334386VX623QN9V

Show more names

3-Phenyl-1-bromopropane(3-Bromopropyl)benzene~3-Phenylpropyl bromide1-Bromo-3-phenyLTIMTEC-BB SBB0088351-Bromo-3-phenylpropHydrocinnamyl bromideG-PHENYLPROPYL BROMIDE

.GAMMA.-BROMOPROPYL)BENZENEEINECS 211-294-7NSC-133438.gamma.-Phenylpropyl bromideDTXSID1060924EC 211-294-73Bromo1phenylpropane3phenylpropyl bromide

Database identifiers

CAS: 637-59-2
PubChem CID: 12503
DTXSID: DTXSID1060924
ChEMBL: CHEMBL4203225
UNII: 6VX623QN9V
EC Number: 211-294-7
Nikkaji: J144.046B

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 74.8

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Monoaromatics

SpringerMaterials PropertiesDensity

LogP3.72

Vapor Pressure0.06 [mmHg]

Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: -10 °C · -10°C (estimate)
Boiling point: 237 · 237-238 °C (lit.)
Density: 1.31 g/mL · 1.31 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.546(lit.)
Flash point: 215 °F · 215 °F
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform, Methanol
form: Liquid
Specific Gravity: 1.31 · 1.31
color: Clear colorless to light yellow
Water Solubility: INSOLUBLE
BRN: 2205527 · 2205527
InChI: 1S/C9H11Br/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKey: XMZQWZJMTBCUFT-UHFFFAOYSA-N
SMILES: BrCCCc1ccccc1
CAS DataBase Reference: 637 · 637-59-2(CAS DataBase Reference)
FDA UNII: 6 VX623QN9V · 6VX623QN9V
NIST Chemistry Reference: 1 · 1-Bromo-3-phenylpropane(637-59-2)
EPA Substance Registry System: (3-Bromopropyl)benzene (637-59-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-36/38-36/37/38
Safety Statements: 26 · 26-37/39
RIDADR: 2810 · 2810
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29036990 · 29036990
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (52.6%): 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)

Aggregated GHS information provided per 76 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/10186

3-Phenylpropyl bromide: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 item

A skin and strong eye irritant; Harmful by ingestion; May cause allergic reactions in sensitive individuals; [Sigma-Aldrich MSDS] Search for (637-59-2[EC/RN Number]) AND (dermatitis OR allergic OR sensitizer OR sensitization): no results; [PubMed] See (2-Bromoethyl)benzene and Benzyl bromide.

Hazard Classes and CategoriesAcute Tox. 4 (52.6%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: 2810
hs_code: 29036990
risk_code: 22-36/38-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26-37/39
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, (3-bromopropyl)-: ACTIVE

Applications

Uses1-Bromo-3-phenylpropane is used in the synthesis of MraY natural inhibitors as antibacterial agents. Also used in the preparation of quinolinone derivatives as potent and selective MAO-B inhibitors.