2-(4-chlorophenyl)propan-2-amine

• ChemBase ID: 90625
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: Clc1ccc(cc1)C(C)(C)N
• Canonical SMILES: CC(c1ccc(cc1)Cl)(N)C
• InChI: InChI=1S/C9H12ClN/c1-9(2,11)7-3-5-8(10)6-4-7/h3-6H,11H2,1-2H3
• InChIKey: JCUUNSQUTQELEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)propan-2-amine
• IUPAC Traditional name: 2-(4-chlorophenyl)propan-2-amine
• Synonyms: 1-(4-Chlorophenyl)-1-methylethylamine; 2-(4-chlorophenyl)propan-2-amine; 4-Chloro-alpha,alpha-dimethylbenzylamine; 1-(4-Chlorophenyl)-1-methylethylamine; 1-(4-氯苯基)-1-甲基乙基胺

Database IDs

• CAS Number: 17797-11-4
• MDL Number: MFCD08669636
• PubChem SID: 162077414
• PubChem CID: 11030256

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.61494356
• LogD (pH = 7.4): 0.0049903677
• Log P: 2.4002106
• Molar Refractivity: 48.3932 cm^3
• Polarizability: 19.238413 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 43-45°C/0.3mm; 91°C/4mm
• Refractive Index: 1.533; 1.5330
• Hydrophobicity(logP): 2.515

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Air Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 95%; 97%; 98%