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

• ChemBase ID: 57458
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: c1c(ccc(c1)C(N)C)Br
• Canonical SMILES: CC(c1ccc(cc1)Br)N
• InChI: InChI=1S/C8H10BrN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3
• InChIKey: SOZMSEPDYJGBEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)ethan-1-amine
• IUPAC Traditional name: 1-(4-bromophenyl)ethanamine
• Synonyms: 1-(4-bromophenyl)ethan-1-amine; 1-(4-Bromophenyl)ethylamine; (±)-p-Bromo-alpha-methylbenzylamine; (±)-1-(4-Bromophenyl)ethylamine; [1-(4-Bromophenyl)ethyl]amine; 4-Bromo-α-methylbenzylamine; 1-(4-bromophenyl)ethanamine; (±)-1-(4-溴苯基)乙胺; 4-溴-α-甲基苄胺

Database IDs

• CAS Number: 45791-36-4; 24358-62-1
• EC Number: 246-200-3
• MDL Number: MFCD00025548
• Beilstein Number: 2412318
• PubChem SID: 24849403; 162062221
• PubChem CID: 91175

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

• Boiling Point: 140-145°C/30mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.397; 1.397 g/mL at 25 °C(lit.)
• Refractive Index: 1.5670; n20/D 1.566(lit.)
• Hydrophobicity(logP): 2.266

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: 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: 95%; 96%; 97%; 98%
• Linear Formula: BrC6H4CH(CH3)NH2

DETAILS

Sigma Aldrich - 154067

Packaging
10 g in glass bottle