2-phenylpropan-1-amine

• ChemBase ID: 91183
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: NCC(c1ccccc1)C
• Canonical SMILES: NCC(c1ccccc1)C
• InChI: InChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
• InChIKey: AXORVIZLPOGIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpropan-1-amine
• IUPAC Traditional name: β-methylphenethylamine
• Synonyms: beta-Methylphenethylamine; 1-Amino-2-phenylpropane; β-Methylphenethylamine; 2-Phenylpropylamine 98%; Β-Methylphenethylamine; 2-Phenylpropylamine; 1-氨基-2-苯基丙烷; β-甲基苯乙胺; 2-苯基丙基胺

Database IDs

• CAS Number: 582-22-9
• EC Number: 209-479-2
• MDL Number: MFCD00008144
• PubChem SID: 162077887; 24850848
• PubChem CID: 11398
• CHEMBL: 158578
• Chemspider ID: 10920
• Wikipedia Title: Β-Methylphenethylamine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.257922
• LogD (pH = 7.4): -0.56309605
• Log P: 1.7526482
• Molar Refractivity: 43.758 cm^3
• Polarizability: 17.363905 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 210°C; 80 °C/10 mmHg(lit.); 82-84°C/10mm
• Flash Point: 174.2 °F; 79 °C; 79°C; 84°C(183°F)
• Density: 0.93; 0.93 g/mL at 25 °C(lit.)
• Refractive Index: 1.5245; n20/D 1.524(lit.)

Safety Information

• Storage Warning: Air Sensitive; Corrosive
• RTECS: SH9520000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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 3

Pharmacology Properties

• Legal Status: Uncontrolled

Product Information

• Purity: 98+%; 99%
• Linear Formula: C6H5CH(CH3)CH2NH2

DETAILS

Sigma Aldrich - 180076

Packaging
5, 25 g in glass bottle