1-phenylpropan-1-amine

• ChemBase ID: 26200
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: c1(C(N)CC)ccccc1
• Canonical SMILES: CCC(c1ccccc1)N
• InChI: InChI=1S/C9H13N/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2,10H2,1H3
• InChIKey: AQFLVLHRZFLDDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpropan-1-amine
• IUPAC Traditional name: 1-phenylpropan-1-amine; 1-phenyl-2-propylamine
• Synonyms: 1-Phenylpropan-1-amine; α-Ethylbenzylamine; α-乙基苄胺

Database IDs

• CAS Number: 2941-20-0
• MDL Number: MFCD00038169
• PubChem SID: 160989507; 24868426
• PubChem CID: 18054

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: 94 - 96°C
• Boiling Point: 204 °C(lit.)
• Flash Point: 170.6 °F; 77 °C
• Density: 0.938 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.519(lit.)
• Hydrophobicity(logP): 1.932

Safety Information

• Storage Warning: IRRITANT
• RTECS: DP4907000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: 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%; 97%
• Linear Formula: C6H5CH(C2H5)NH2

DETAILS

Sigma Aldrich - 448680

Packaging
1, 10 g in glass bottle