(1S)-1-phenylpropan-1-amine

• ChemBase ID: 139799
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: CC[C@@H](c1ccccc1)N
• Canonical SMILES: CC[C@@H](c1ccccc1)N
• InChI: InChI=1S/C9H13N/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2,10H2,1H3/t9-/m0/s1
• InChIKey: AQFLVLHRZFLDDV-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-phenylpropan-1-amine
• IUPAC Traditional name: (S)-1-phenyl-2-propylamine; (1S)-1-phenylpropan-1-amine
• Synonyms: (S)-(-)-1-Phenylpropylamine; (S)-(-)-α-Ethylbenzylamine; (S)-1-Phenylpropan-1-amine; (S)-(-)-1-Amino-1-phenylpropane; (S)-(-)-alpha-Ethylbenzylamine; (S)-(-)-1-Phenylpropylamine; (S)-(-)-1-苯丙胺; (S)-(-)-α-乙基苄胺; (S)-(-)-1-苯基丙胺

Database IDs

• CAS Number: 3789-59-1
• MDL Number: MFCD00082356
• Beilstein Number: 2412016
• PubChem SID: 24873200; 162234047; 24873752
• PubChem CID: 6993773

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9707711
• LogD (pH = 7.4): -0.2515309
• Log P: 2.0381117
• Molar Refractivity: 43.4742 cm^3
• Polarizability: 17.443645 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -69°C
• Boiling Point: 205°C
• Flash Point: 170.6 °F; 77 °C; 77°C(170°F)
• Density: 0.930; 0.940 g/mL at 20 °C(lit.)
• Refractive Index: 1.5200; n20/D 1.520
• Optical Rotation: [α]/D -20±2°, neat; [α]20/D -20±2°, neat; -20 (neat)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 22-34; 22-34-51/53
• Safety Statements: 26-36/37/39-45; 26-36/37/39-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318-H302-H227-H401-H411
• GHS Precautionary statements: P280-P273-P305+P351+P338-P309-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 2

Product Information

• Purity: ≥95.0% (GC); ≥99%; ≥99.0% (GC); 95+%; ChiPros 99+%, ee 99%
• Grade: produced by BASF
• Optical Purity: enantiomeric excess: ≥99.0%; enantiomeric ratio: ≥99.0:1.0 (GC)
• Empirical Formula (Hill Notation): C9H13N

DETAILS

Sigma Aldrich - 726613

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

Sigma Aldrich - 51432

Packaging
5 g in glass bottle