[(1S)-1-phenylethyl](prop-2-en-1-yl)amine

• ChemBase ID: 137531
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: C[C@@H](c1ccccc1)NCC=C
• Canonical SMILES: C=CCN[C@H](c1ccccc1)C
• InChI: InChI=1S/C11H15N/c1-3-9-12-10(2)11-7-5-4-6-8-11/h3-8,10,12H,1,9H2,2H3/t10-/m0/s1
• InChIKey: GGNXWCWCESEPFK-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S)-1-phenylethyl](prop-2-en-1-yl)amine
• IUPAC Traditional name: [(1S)-1-phenylethyl](prop-2-en-1-yl)amine
• Synonyms: (S)-(-)-N-Allyl-α-methylbenzylamine; (S)-(-)-N-烯丙基-α-甲基苄胺

Database IDs

• CAS Number: 115914-08-4
• MDL Number: MFCD02683541
• PubChem SID: 162231793
• PubChem CID: 10899069

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4285162
• LogD (pH = 7.4): 0.9038543
• Log P: 2.6794195
• Molar Refractivity: 52.8875 cm^3
• Polarizability: 20.909973 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 58-59 °C/1 mmHg(lit.)
• Flash Point: 186.8 °F; 86 °C
• Density: 0.919 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5145(lit.)
• Optical Rotation: [α]20/D -56°, c = 1 in methylene chloride

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: 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 1760 8/PG 3

Product Information

• Purity: 97%
• Linear Formula: C6H5CH(CH3)NHCH2CH=CH2

DETAILS

Sigma Aldrich - 525545

Packaging
1 mL in glass bottle