(1S)-1-(4-bromophenyl)ethan-1-amine

• ChemBase ID: 68701
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: N[C@@H](C)c1ccc(cc1)Br
• Canonical SMILES: C[C@@H](c1ccc(cc1)Br)N
• InChI: InChI=1S/C8H10BrN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m0/s1
• InChIKey: SOZMSEPDYJGBEK-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-bromophenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(4-bromophenyl)ethanamine
• Synonyms: (S)-1-(4-Bromophenyl)ethylamine; (S)-(-)-p-Bromo-alpha-methylbenzylamine; (S)-(-)-1-(4-Bromophenyl)ethylamine, ChiPros; (S)-(-)-4-Bromo-α-methylbenzylamine; (S)-(-)-1-(4-Bromophenyl)ethylamine; (S)-1-(4-Bromophenyl)ethanamine; (S)-(-)-1-(4-溴苯基)乙胺, ChiPros; (S)-(-)-4-溴-α-苯乙胺; (S)-(-)-1-(4-溴苯基)乙胺

Database IDs

• CAS Number: 27298-97-1
• MDL Number: MFCD00066026
• Beilstein Number: 5729988
• PubChem SID: 24850891; 162034431
• PubChem CID: 852999

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.71927756
• LogD (pH = 7.4): 0.06774434
• Log P: 2.2843418
• Molar Refractivity: 46.573 cm^3
• Polarizability: 18.251343 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -25°C (neat)
• Boiling Point: 140-145°C/30mm
• Flash Point: >110°C(230°F)
• Density: 1.371; 1.390 g/mL at 20 °C(lit.)
• Refractive Index: 1.5670; n20/D 1.567
• Optical Rotation: [α]20/D -20.5±1°, c = 3% in methanol

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 20/22-34-43-51/53; 34
• Safety Statements: 26-28-36/37/39-45; 26-28-36/37/39-45-61; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317-H332-H411; H314; H314-H318
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310; P280-P303+P361+P353-P305+P351+P338-P310; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 3

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC); ≥98.5% (GC); 95+%; 98%; 99%; 99%, ee 98%
• Grade: produced by BASF
• Optical Purity: enantiomeric excess: ≥98.5%
• Empirical Formula (Hill Notation): C8H10BrN

DETAILS

Sigma Aldrich - 726869

Packaging
5, 25 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE

Sigma Aldrich - 18072

Other Notes
Sales restrictions may apply
Packaging
1, 5 g in glass bottle