CAS 139305-96-7 (S)-1-(3-bromophenyl)ethanamine (HCID 9952938)

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Basic information

CAS: 139305-96-7
Standard SMILES: C[C@H](N)c1cccc(Br)c1
InChIKey: LIBZHYLTOAGURM-LURJTMIESA-N
Molecular formula: C8H10BrN
Average molar mass: 200.08 g/mol
Monoisotopic mass: 198.99966142

Names & identifiers

Preferred name: (S)-1-(3-bromophenyl)ethanamine
IUPAC: (1S)-1-(3-bromophenyl)ethanamine
English name: (S)-1-(3-Bromophenyl)ethylamine
Molecular formula: C8H10BrN
Molecular weight: 200.08

Names & synonyms

(S)-1-(3-bromophenyl)ethanamineDTXSID50433283RefChem:1051141DTXCID60384111139305-96-7(1S)-1-(3-bromophenyl)ethanamine(S)-1-(3-Bromophenyl)ethylamineMFCD00671638(S)-1-(3-bromophenyl)ethan-1-amine(1S)-1-(3-BROMOPHENYL)ETHAN-1-AMINEBenzenemethanamine, 3-bromo-alpha-methyl-, (alphaS)-AKOS016843035

Show more names

3-broMo-a-Methyl-(S)-m-Bromo-α-methylbenzylamine3-Bromo-alpha-methylbenzylamine(S)-3-Bromo-α-methylbenzylamine(S)-3-Bromo-±-methylbenzylamine(S)-(-)-3-BROMO A-METHYLBENZYLAMINE

EN300-87748(S)-3-Bromo-alpha-methylbenzylamine, Chipros(R), produced by BASF, >=99.0%(S)-3-Bromo-|A-methylbenzylamineBCP09419AM9140SCHEMBL842088CHEMBL4974447SCHEMBL28256417

Database identifiers

CAS: 139305-96-7
PubChem CID: 9952938
DTXSID: DTXSID50433283
ChEMBL: CHEMBL4974447
EC Number: 663-041-9
Nikkaji: J1.900.412K

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 105

Physicochemical properties

Boiling point: 96 °C/4mm · 96°C/4mm
Density: 1.33 · 1.33
Flash point: 96 °C/4mm · 96°C/4mm
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: liquid
pka: 8.73 · 8.73±0.10(Predicted)
color: Orange
optical activity: -23.501 ° · -23.501°(C=0.01g/ml CHCL3)
Water Solubility: Immiscible with water.
Sensitive: Air Sensitive
BRN: 4798483 · 4798483
InChIKey: LIBZHYLTOAGURM-LURJTMIESA-N
CAS DataBase Reference: 139305 · 139305-96-7(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05,GHS07,GHS09
Signal word: Danger
Hazard statements: 302 · H302-H314-H411-H318

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (90.9%)

Safety data

wgk: 3
ridadr: UN2735
hs_code: 2921490090
risk_code: 36/37/38-51/53-34-22
Signal word: Danger
Symbol(GHS): GHS05,GHS07,GHS09
hazard_code: C,N
safety_code: 26-36/37/39-61-45
hazard_class: 8
packing_group: III
Hazard statements: H302-H314-H411-H318
Precautionary statements: P273-P280-P305+P351+P338-P310-P303+P361+P353

Chemistry & industry

Applications

Uses(S)-1-(3-Bromophenyl)ethylamine is involved in the Ullmann coupling reaction with N-H containing heteroarenes using copper iodide as a catalyst.