2-(2-chlorophenyl)ethan-1-amine

• ChemBase ID: 9429
• Molecular Formular: C8H10ClN
• Molecular Mass: 155.6247
• Monoisotopic Mass: 155.05017701
• SMILES: c1(c(cccc1)CCN)Cl
• Canonical SMILES: NCCc1ccccc1Cl
• InChI: InChI=1S/C8H10ClN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5-6,10H2
• InChIKey: RZBOMSOHMOVUES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)ethan-1-amine
• IUPAC Traditional name: 2-(2-chlorophenyl)ethanamine
• Synonyms: 2'-Chlorophenethylamine; 2-(2-chlorophenyl)ethan-1-amine; 2-(2-Chlorophenyl)ethanamine; 2-Chlorophenethylamine; 2-(2-Chlorophenyl)ethylamine; 2-氯苯乙胺; 2-(2-氯苯基)乙胺

Database IDs

• CAS Number: 13078-80-3
• EC Number: 235-982-1
• MDL Number: MFCD00008185
• PubChem SID: 24854634; 160972736
• PubChem CID: 83117

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0129683
• LogD (pH = 7.4): -0.23880942
• Log P: 1.9917201
• Molar Refractivity: 44.0912 cm^3
• Polarizability: 17.320726 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120 °C/15 mmHg(lit.); 120°C/15mm
• Flash Point: 109 °C; 228.2 °F
• Density: 1.106 g/mL at 25 °C(lit.); 1.11
• Refractive Index: n20/D 1.551(lit.)
• Hydrophobicity(logP): 2.146

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 3

Product Information

• Purity: 95%; 96%
• Linear Formula: ClC6H4CH2CH2NH2

DETAILS

Sigma Aldrich - 243736

Packaging
10 g in glass bottle