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

HCID 6950331CAS 114446-55-8

Substructure search Find similar structures

Basic information

Standard SMILES: C[C@H](O)c1ccccc1Br
InChIKey: DZLZSFZSPIUINR-LURJTMIESA-N
Molecular formula: C8H9BrO
Average molar mass: 201.06 g/mol
Monoisotopic mass: 199.98367701

Names & identifiers

Preferred name: 1-(2-Bromophenyl)ethan-1-ol
IUPAC: (1S)-1-(2-bromophenyl)ethanol
English name: (S)-1-(2-BROMOPHENYL)ETHANOL
Molecular formula: C8H9BrO
Molecular weight: 201.06

Names & synonyms

DTXSID40921381RefChem:1053918DTXCID0013502781-(2-Bromophenyl)ethan-1-ol(S)-1-(2-Bromophenyl)Ethanol114446-55-8(1S)-1-(2-bromophenyl)ethanolMFCD00004509(1S)-1-(2-bromophenyl)ethan-1-ol(s)-2-bromo-alpha-methylbenzyl alcohol(S)-(-)-2-Bromo-alpha-methylbenzyl alcoholBenzenemethanol, 2-bromo-alpha-methyl-, (alphaS)-

Show more names

Benzylamine LR(s)-(-)-2-bromo-α-methylbe(S)-1-Phenyl-2-bromoethanol(S)-1-(2-BroMohenyl)ethanol(S)-1-(2-bromophenyl)ethane(S)-1-(2-bromopheyl)ethanol(S)-1-(o-Bromophenyl)ethanol(1S)-1-Phenyl-2-bromoethanol(1S)-1-Phenyl 2-bromoethanol

SCHEMBL1328402(S)-1-(2-bromophenyl)ethan-1-ol(S)-(-)-2-Bromo-|A-methylbenzyl alcoholSCHEMBL29609183DZLZSFZSPIUINR-LURJTMIESA-NPEA44655SBB064753SC1257

Database identifiers

CAS: 114446-55-8
PubChem CID: 6950331
DTXSID: DTXSID40921381
EC Number: 624-057-1
Nikkaji: J267.440H

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 105

Physicochemical properties

Melting point: 56 · 56-58 °C(lit.)
Boiling point: 128 °C15 · 128 °C15 mm Hg(lit.)
Density: 1.3646 · 1.3646 (rough estimate)
refractive index: 1.561 · 1.5610 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 14.01 · 14.01±0.20(Predicted)
Appearance: White to off-white Solid
optical activity: 30 · [α]30/D 54°, c = 1 in chloroform
InChI: 1S/C8H9BrO/c1-6(10)7-4-2-3-5-8(7)9/h2-6,10H,1H3/t6-/m0/s1
InChIKey: DZLZSFZSPIUINR-LURJTMIESA-N
SMILES: C[C@H](O)c1ccccc1Br
CAS DataBase Reference: 114446 · 114446-55-8
UNSPSC Code: 12352101 · 12352101
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-36-36/37/39
WGK Germany: 3 · 3
HS Code: 29062900 · 29062900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.