2-(4-bromophenyl)ethan-1-amine

• ChemBase ID: 61813
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: c1(ccc(cc1)Br)CCN
• Canonical SMILES: NCCc1ccc(cc1)Br
• InChI: InChI=1S/C8H10BrN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
• InChIKey: ZSZCXAOQVBEPME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-bromophenyl)ethanamine
• Synonyms: 4-Bromophenethylamine; 4-Bromophenethylamine; 2-(4-Bromophenyl)ethylamine; 2-(4-bromophenyl)ethan-1-amine; 4-溴苯乙胺

Database IDs

• CAS Number: 58971-11-2; 73918-56-6
• EC Number: 277-636-2
• MDL Number: MFCD00008189
• PubChem SID: 162027552; 24851377
• PubChem CID: 533915

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8530176
• LogD (pH = 7.4): -0.14175858
• Log P: 2.156428
• Molar Refractivity: 46.9092 cm^3
• Polarizability: 18.181942 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63-72 °C/0.2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.29 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.574(lit.)
• Hydrophobicity(logP): 2.296

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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 2

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC6H4CH2CH2NH2

DETAILS

Sigma Aldrich - 189308

Application
Used in a synthesis of alkyl arylamino sufides employing elemental sulfur and a variety of halides (benzyl, allyl, primary, etc).1
Packaging
1, 5, 10 g in glass bottle