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

• ChemBase ID: 86596
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: N[C@H](c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H](N)C
• InChI: InChI=1S/C9H13N/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8H,10H2,1-2H3/t8-/m0/s1
• InChIKey: UZDDXUMOXKDXNE-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-methylphenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(4-methylphenyl)ethanamine
• Synonyms: (S)-(-)-alpha,4-Dimethylbenzylamine; (1S)-(-)-1-(4-Methylphenyl)ethylamine; (S)-(-)-α,4-Dimethylbenzylamine; (S)-alpha,p-Dimethylbenzylamine; (S)-(-)-1-(4-Methylphenyl)ethylamine; (S)-1-(4-甲基苯基)乙胺; (S)-(-)-1-(4-甲苯基)乙胺

Database IDs

• CAS Number: 27298-98-2
• MDL Number: MFCD00145246
• Beilstein Number: 2422644; 2411644
• PubChem SID: 162073712; 24865303
• PubChem CID: 7015759

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.97978616
• LogD (pH = 7.4): -0.25934198
• Log P: 2.0290108
• Molar Refractivity: 43.9914 cm^3
• Polarizability: 17.361088 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-20°C
• Boiling Point: 204°C; 204°C; 205 °C(lit.)
• Flash Point: 179.6 °F; 82 °C; 82°C; 82°C(179°F)
• Density: 0.919 g/mL at 25 °C(lit.); 0.94; 0.940
• Refractive Index: 1.5215; n20/D 1.521(lit.)
• Optical Rotation: [α]20/D -37°, neat

Safety Information

• Storage Warning: Air Sensitive; Harmful/Corrosive/Air Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2619; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 21/22-34
• Safety Statements: 16-26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332; H314-H318-H302-H312-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 2619 8/PG 2

Product Information

• Purity: 98%; 99%; ChiPros 98%, ee 99+%
• Grade: produced by BASF
• Optical Purity: ee: 98% (GLC); enantiomeric excess: ≥98.5%
• Linear Formula: CH3C6H4CH(CH3)NH2

DETAILS

Sigma Aldrich - 405256

Packaging
1 g in glass bottle

Sigma Aldrich - 726591

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