(1S)-1-(4-chlorophenyl)ethan-1-amine

• ChemBase ID: 143310
• Molecular Formular: C8H10ClN
• Molecular Mass: 155.6247
• Monoisotopic Mass: 155.05017701
• SMILES: C[C@@H](c1ccc(cc1)Cl)N
• Canonical SMILES: C[C@@H](c1ccc(cc1)Cl)N
• InChI: InChI=1S/C8H10ClN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m0/s1
• InChIKey: PINPOEWMCLFRRB-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-chlorophenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(4-chlorophenyl)ethanamine
• Synonyms: (S)-4-Chloro-alpha-methylbenzylamine; ClophaS; (S)-(-)-1-(4-Chlorophenyl)ethylamine; (S)-1-(4-Chlorophenyl)ethylamine; (S)-4-Chloro-α-methylbenzylamine; (S)-(-)-1-(4-氯苯基)乙胺; (S)-4-氯-α-甲基苄胺; (S)-1-(4-氯苯基)乙胺

Database IDs

• CAS Number: 4187-56-8
• MDL Number: MFCD00671640
• Beilstein Number: 2412316
• PubChem SID: 162237531; 24851671
• PubChem CID: 1550852

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8830049
• LogD (pH = 7.4): -0.084540226
• Log P: 2.119634
• Molar Refractivity: 43.755 cm^3
• Polarizability: 17.394707 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 232°C
• Flash Point: 115 °C; 115°C(239°F); 239 °F
• Density: 1.110; 1.110 g/mL at 20 °C(lit.)
• Refractive Index: 1.5418; n20/D 1.543(lit.)
• Optical Rotation: [α]20/D -26±2°, c = 5% in ethanol; -31 (neat)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811; UN2922
• German water hazard class: 2
• Hazard Class: 6.1; 8
• Packing Group: 3; III
• Risk Statements: 22-23-34-51/53; 22-23-37-38-41-43-51/53; 22-23-38-41-43-51/53
• Safety Statements: 26-36/37/39-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H330-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-P304+P340-P305+P351+P338-P320-P330-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥95%; ≥95.0%; ≥95.0% (GC); ChiPros? 97%, ee 98%
• Grade: produced by BASF
• Optical Purity: enantiomeric excess: ≥95.0%
• Empirical Formula (Hill Notation): C8H10ClN

DETAILS

Sigma Aldrich - 19506

Packaging
5 g in glass bottle

Sigma Aldrich - 726710

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