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

C₈H₉BrOCAS 134615-22-8201.06 g/mol

Open in Covalent MOL file

Alcohol Aryl halide

Properties

Molecular formula: C₈H₉BrO
Molar mass: 201.06 g/mol
Exact mass: 199.9837 Da
logP: 2.50Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number

134615-22-8

SMILES

C[C@@H](C1=CC(=CC=C1)Br)O

InChIKey

ULMJQMDYAOJNCC-LURJTMIESA-N

InChI

InChI=1S/C8H9BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3/t6-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

(S)-1-(3-Bromophenyl)ethanol

Work with (1S)-1-(3-Bromophenyl)ethan-1-ol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(+)-1-(3-Bromophenyl)ethanol134615-24-0Enantiomer 1-(3-Bromophenyl)ethanol52780-14-0Stereo not defined

Similar compounds

3-Bromocumene5433-01-262 % similar 1-(4-Bromophenyl)ethanol5391-88-859 % similar (R)-4-Bromo-alpha-methylbenzyl alcohol76155-78-759 % similar (1R)-1-(3-Chlorophenyl)ethanol120121-01-958 % similar (1S)-1-(3-Chlorophenyl)ethan-1-ol135145-34-558 % similar 3-Fluoro-alpha-methylbenzenemethanol402-63-158 % similar 3-Chloro-α-methylbenzenemethanol6939-95-358 % similar (S)-1-(3-Bromophenyl)ethylamine139305-96-756 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(1S)-1-(4-Bromophenyl)ethan-1-ol100760-04-1 2-Bromobenzeneethanol1074-16-4 1-(2-Bromophenyl)ethan-1-ol114446-55-8 4-Bromo-2-methylanisole14804-31-0 (4-Bromo-3-methylphenyl)methanol149104-89-2 (4-Bromo-2-methylphenyl)methanol17100-58-2 2-Bromo-4-methylanisole22002-45-5

Elsewhere

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