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

• ChemBase ID: 69411
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: N[C@@H](C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H](N)C
• InChI: InChI=1S/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3/t7-/m0/s1
• InChIKey: JTDGKQNNPKXKII-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(4-methoxyphenyl)ethanamine
• Synonyms: (S)-(-)-1-(4-Methoxyphenyl)ethylamine; (S)-(-)-4-Methoxy-α-methylbenzylamine; (S)-1-(4-Methoxyphenyl)ethanamine; (S)-p-Methoxy-alpha-methylbenzylamine; (S)-(-)-1-(4-Methoxyphenyl)ethylamine; (S)-(-)-1-(4-Methoxyphenyl)ethylamine; (R)-4-Methoxy-alpha-methylbenzylamine; (1R)-1-(4-Methoxyphenyl)ethylamine; (S)-(-)-1-(4-甲氧基苯基)乙胺; (S)-(-)-4-甲氧基-α-甲基苄胺; (S)-(-)-1-(4-甲氧苯基)乙胺

Database IDs

• CAS Number: 22038-86-4; 41851-59-6
• MDL Number: MFCD00671660
• Beilstein Number: 3196456
• PubChem SID: 24851027; 24890213; 162035137
• PubChem CID: 793467

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6481385
• LogD (pH = 7.4): -0.89107513
• Log P: 1.357918
• Molar Refractivity: 45.4134 cm^3
• Polarizability: 18.066288 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-20°C
• Boiling Point: 65°C/0.38mm
• Density: 1.020; 1.024; 1.024 g/mL at 20 °C(lit.)
• Refractive Index: 1.5330; n20/D 1.533
• Optical Rotation: [α]20/D -32±2°, neat; -34 (neat)

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Air Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 22-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H302
• 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

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC); ≥98.5% (GC); 95+%; 98%; 99%; ChiPros 99+%, ee 98%
• Grade: produced by BASF
• Optical Purity: enantiomeric excess: ≥98.5%; enantiomeric ratio: ≥97.5:2.5 (GC)
• Empirical Formula (Hill Notation): C9H13NO

DETAILS

Sigma Aldrich - 95889

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 726656

Packaging
25, 100 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE