2-(3-Bromophenyl)ethan-1-ol

HCID 2734090CAS 28229-69-8

Substructure search Find similar structures

Basic information

Standard SMILES: OCCc1cccc(Br)c1
InChIKey: PTTFLKHCSZSFOL-UHFFFAOYSA-N
Molecular formula: C8H9BrO
Average molar mass: 201.06 g/mol
Monoisotopic mass: 199.98367701

Names & identifiers

Preferred name: 2-(3-Bromophenyl)ethan-1-ol
IUPAC: 2-(3-bromophenyl)ethanol
English name: 3-Bromophenethyl alcohol
Molecular formula: C8H9BrO
Molecular weight: 201.06

Names & synonyms

2-(3-bromophenyl)ethan-1-olRefChem:455278691-780-73-Bromophenethyl alcohol28229-69-82-(3-Bromophenyl)ethanolBenzeneethanol, 3-bromo-3-BromobenzeneethanolMFCD001918573-(2-hydroxyethyl)bromobenzene2-(3-bromophenyl)-ethanol2-(3-Bromophenyl)-1-ethanol

Show more names

m-Bromophenylethanol3-Bromophenethylacohol3-BROMOPHENYLETHYL ALCOHOL3-Bromophenethylalcohol,97%3-Bromophenethyl alcohol 97%

2-(3-Bromophenyl)ethyl AlcoholAB3194AKOS009157833CS-W007864SY006105TS-02854B35173-BROMOPHENETHYLALCOHOL

Database identifiers

CAS: 28229-69-8
PubChem CID: 2734090
DTXSID: DTXSID20370116
UNII: KL2LD38BG7
EC Number: 691-780-7
Nikkaji: J1.421.976E

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 95.3

Physicochemical properties

Boiling point: 107 · 107-110 °C/1 mmHg (lit.)
Density: 1.478 g/mL · 1.478 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.5732(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: Liquid
pka: 14.83 · 14.83±0.10(Predicted)
color: Clear colorless
InChI: 1S/C8H9BrO/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6,10H,4-5H2
InChIKey: PTTFLKHCSZSFOL-UHFFFAOYSA-N
SMILES: OCCc1cccc(Br)c1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: Eyeshields, Gloves
Hazard Codes: Xi
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
Hazard Note: Harmful/Irritant/Keep Cold
HS Code: 29062990 · 29062990
Storage Class: 10 · 10 - Combustible liquids

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, P317, 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 3 reports by companies from 3 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: Eyeshields, Gloves
wgk: 3
hs_code: 29062990
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Harmful/Irritant/Keep Cold
safety_code: 24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses3-Bromophenethyl alcohol may be used as a starting material in the synthesis of its mesylate derivative (m-Br-C6H4CH2CH2OMs) by treatment with mesyl chloride.

General Description3-Bromophenethyl alcohol is a phenethyl alcohol derivative. Its enthalpy of vaporization at boiling point has been determined.