(αS)-4-Bromo-α-methylbenzenemethanamine

C₈H₁₀BrNCAS 27298-97-1200.08 g/mol

Open in Covalent MOL file

Aryl halide Primary amine

Properties

Molecular formula: C₈H₁₀BrN
Molar mass: 200.08 g/mol
Exact mass: 198.9997 Da
Melting point: 171.5–172.5 °C
Boiling point: 60–62 °C (at 0.3 Torr)
logP: 2.47Crippen estimate
Polar surface area: 26.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1
Stereocentres: Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed82% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H317 May cause an allergic skin reaction82% of notifiers
H332 Harmful if inhaled82% of notifiers
H411 Toxic to aquatic life with long lasting effects82% of notifiers

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P391, P405, P501

Identifiers

CAS number

27298-97-1

SMILES

C[C@H](N)c1ccc(Br)cc1

InChIKey

SOZMSEPDYJGBEK-LURJTMIESA-N

InChI

InChI=1S/C8H10BrN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m0/s1

Weigh it out

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

Names and synonyms

18 names · show all

Benzenemethanamine, 4-bromo-α-methyl-, (αS)-
Benzylamine, p-bromo-α-methyl-, (S)-(-)-
Benzenemethanamine, 4-bromo-α-methyl-, (S)-
(-)-p-Bromo-α-phenethylamine
S-(-)-α-Methyl-p-bromobenzylamine
(-)-1-(4-Bromophenyl)ethylamine
(S)-1-(4-Bromophenyl)ethylamine
(-)-1-(p-Bromophenyl)ethylamine
(S)-4-Bromo-α-methylbenzylamine
(S)-(4-Bromophenyl)ethylamine
(-)-(S)-1-(4-Bromophenyl)ethylamine
[(1S)-1-(4-Bromophenyl)ethyl]amine
[(S)-(-)-1-(4-Bromophenyl)ethyl]amine
(S)-1-(4-Bromophenyl)ethanamine
(1S)-1-(4-Bromophenyl)ethanamine
(1S)-1-(4-Bromophenyl)ethan-1-amine
(S)-1-(4-Bromophenyl)ethan-1-amine
(alphaS)-4-Bromo-alpha-methylbenzenemethanamine

Work with (αS)-4-Bromo-α-methylbenzenemethanamine

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.

(αR)-4-Bromo-α-methylbenzenemethanamine45791-36-4Enantiomer 1-(4-Bromophenyl)ethylamine24358-62-1Stereo not defined

Similar compounds

(-)-1-(4-Methylphenyl)ethylamine27298-98-258 % similar (+)-1-(4-Methylphenyl)ethylamine4187-38-658 % similar (S)-α-Phenethylamine2627-86-356 % similar (R)-α-Phenethylamine3886-69-956 % similar 1-Bromo-4-isopropylbenzene586-61-856 % similar 1-Phenethylamine618-36-056 % similar 1-Phenylethylamine98-84-056 % similar (+)-1-(4-Chlorophenyl)ethylamine27298-99-356 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(S)-1-(3-Bromophenyl)ethylamine139305-96-7 3-Bromo-N,N-dimethylaniline16518-62-0 (R)-1-(3-Bromophenyl)ethanamine176707-77-0 4-Bromo-2,6-dimethylbenzenamine24596-19-8 4-Bromo-2-methylbenzylamine376646-62-7 2-Bromo-4,6-dimethylbenzenamine41825-73-4 4-Bromo-2-ethylaniline45762-41-2

Elsewhere

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