(1S)-1-(3-chlorophenyl)ethan-1-amine

• ChemBase ID: 143053
• Molecular Formular: C8H10ClN
• Molecular Mass: 155.6247
• Monoisotopic Mass: 155.05017701
• SMILES: C[C@@H](c1cccc(c1)Cl)N
• Canonical SMILES: Clc1cccc(c1)[C@@H](N)C
• InChI: InChI=1S/C8H10ClN/c1-6(10)7-3-2-4-8(9)5-7/h2-6H,10H2,1H3/t6-/m0/s1
• InChIKey: DQEYVZASLGNODG-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3-chlorophenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(3-chlorophenyl)ethanamine
• Synonyms: (1S)-1-(3-chlorophenyl)ethanamine; (S)-1-(3-Chlorophenyl)ethylamine; (S)-3-Chloro-α-methylbenzylamine; (S)-3-Chloro-alpha-methylbenzylamine; (S)-1-(3-Chlorophenyl)ethylamine, ChiPros®; (S)-1-(3-氯苯基)乙胺; (S)-3-氯-α-甲基苄胺; (S)-1-(3-氯苯基)乙胺,ChiPros®

Database IDs

• CAS Number: 68297-62-1
• MDL Number: MFCD06761823
• Beilstein Number: 4230571
• PubChem SID: 162237276
• PubChem CID: 2507691

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.878419
• LogD (pH = 7.4): -0.030464618
• Log P: 2.119634
• Molar Refractivity: 43.755 cm^3
• Polarizability: 17.395363 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112°C/13mm
• Hydrophobicity(logP): 2.116

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Nature polluting (N); Toxic (T); X
• UN Number: UN2735
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-23-38-41-43-51/53; 22-34-51/53
• Safety Statements: 20-26-36/37/39-45-57; 26-36/37/39-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H318-H411-H401; H302-H315-H317-H318-H330-H335-H411
• GHS Precautionary statements: P260-P273-P280-P284-P305 + P351 + P338-P310; P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: ≥98.5% (GC); 95%; 99%; 99%, ee 98+%
• Grade: produced by BASF
• Optical Purity: enantiomeric excess: ≥98.5%
• Empirical Formula (Hill Notation): C8H10ClN

DETAILS

Sigma Aldrich - 727156

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