(1S)-1-(3-bromophenyl)ethan-1-amine

• ChemBase ID: 143045
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: C[C@@H](c1cccc(c1)Br)N
• Canonical SMILES: Brc1cccc(c1)[C@@H](N)C
• InChI: InChI=1S/C8H10BrN/c1-6(10)7-3-2-4-8(9)5-7/h2-6H,10H2,1H3/t6-/m0/s1
• InChIKey: LIBZHYLTOAGURM-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3-bromophenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(3-bromophenyl)ethanamine
• Synonyms: (S)-m-Bromo-alpha-methylbenzylamine; (S)-1-(3-Bromophenyl)ethylamine, ChiPros®; (1S)-1-(3-bromophenyl)ethanamine; (S)-1-(3-Bromophenyl)ethylamine; (S)-3-Bromo-α-methylbenzylamine; (S)-1-(3-溴苯基)乙胺,ChiPros®

Database IDs

• CAS Number: 139305-96-7
• MDL Number: MFCD00671638
• Beilstein Number: 4798483
• PubChem SID: 162237268
• PubChem CID: 9952938

CALCULATED PROPERTIES

• Molar Refractivity: 46.573 cm^3
• Polarizability: 18.25137 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.71593034
• LogD (pH = 7.4): 0.10885324
• Log P: 2.2843418

PROPERTIES

Physical Property

• Boiling Point: 96°C/4mm
• Flash Point: >110°C(230°F)
• Density: 1.33
• Optical Rotation: -22 (neat)
• Hydrophobicity(logP): 2.266

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-34-51/53; 34
• Safety Statements: 26-36/37/39-45; 26-36/37/39-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H411; H314-H318
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310; P280-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: ≥99.0%; ≥99.0% (GC); 95%; 99%, ee 98+%
• Grade: produced by BASF
• Optical Purity: enantiomeric excess: ≥99.0%
• Empirical Formula (Hill Notation): C8H10BrN

DETAILS

Sigma Aldrich - 726958

Legal Information
ChiPros is a registered trademark of BASF SE