4-Bromo-alpha-methylbenzeneethanamine

HCID 205668

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Basic information

CAS: 13235-83-1
Standard SMILES: CC(N)Cc1ccc(Br)cc1
InChIKey: SMNXUMMCCOZPPN-UHFFFAOYSA-N
Molecular formula: C9H12BrN
Average molar mass: 214.1 g/mol
Monoisotopic mass: 213.01531

Names & identifiers

Preferred name: 4-Bromo-alpha-methylbenzeneethanamine
IUPAC: 1-(4-bromophenyl)propan-2-amine
English name: 1-(4-bromophenyl)propan-2-amine
Molecular formula: C9H12BrN
Molecular weight: 214.1

Names & synonyms

13235-83-1Para-Bromoamphetamine4-bromoamphetamine6IBU62D1N2DTXSID908969144-Bromo-alpha-methylbenzeneethanamineBenzeneethanamine, 4-bromo-alpha-methyl-RefChem:1070415DTXCID4013263561-(4-bromophenyl)propan-2-amine18455-37-32-(4-Bromo-phenyl)-1-methyl-ethylamine

Show more names

1-(4'-bromo)phenyl-2-propanamine4-BROMO-A-METHYL-BENZENEETHANAMINEBenzeneethanamine,4-bromo-α-methyl-BenzeneethanaMine, 4-broMo-a-Methyl-

4-BaCHEMBL61355(2R)-1-(4-bromophenyl)propan-2-amine869567-01-1BRN 3240553Benzeneethanamine, 4-bromo-alpha-methyl-, (+-)-(+-)-4-Bromo-alpha-methylbenzeneethanamineMFCD20451699

Database identifiers

CAS: 13235-83-1、18455-37-3
PubChem CID: 205668
DTXSID: DTXSID90896914
ChEMBL: CHEMBL61355
UNII: 6IBU62D1N2
Nikkaji: J456.887G

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 108

Physicochemical properties

Boiling point: 123 · 123-124 °C(Press: 10 Torr)
Density: 1.308 g/cm3 · 1.3080 g/cm3
storage temp.: Store at Room Tem.
pka: 9.76 · 9.76±0.10(Predicted)
Appearance: yellow liquid
FDA UNII: 6 IBU62D1N2 · 6IBU62D1N2
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501