(1S)-2-amino-1-phenylethan-1-ol

• ChemBase ID: 69805
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: [C@@H](CN)(c1ccccc1)O
• Canonical SMILES: NC[C@H](c1ccccc1)O
• InChI: InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m1/s1
• InChIKey: ULSIYEODSMZIPX-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-amino-1-phenylethan-1-ol
• IUPAC Traditional name: (1S)-2-amino-1-phenylethanol; (RS)-2-amino-1-phenylethanol
• Synonyms: (2R)-(-)-2-Hydroxy-2-phenylethylamine; (R)-(-)-alpha-(Aminomethyl)benzyl alcohol; (1R)-(-)-2-Amino-1-phenylethan-1-ol; (S)-α-(Aminomethyl)benzyl alcohol; (S)-2-Amino-1-phenylethanol; (S)-(-)-2-Amino-3-phenyl-1-propanol; (S)-(+)-alpha-(Aminomethyl)benzyl alcohol; (S)-(+)-2-Amino-1-phenylethanol; (S)-α-(氨基甲基)苄醇; (S)-2-氨基-1-苯乙醇; (S)-(+)-2-氨基-1-苯乙醇

Database IDs

• CAS Number: 2549-14-6; 3182-95-4; 56613-81-1
• MDL Number: MFCD00239406; MFCD00239405
• Beilstein Number: 2412760
• PubChem SID: 162035530; 24846262
• PubChem CID: 643217

CALCULATED PROPERTIES

• Acid pKa: 14.128325
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4663498
• LogD (pH = 7.4): -1.2471365
• Log P: 0.4686793
• Molar Refractivity: 40.4939 cm^3
• Polarizability: 16.16097 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-63°C; 57-65°C
• Boiling Point: 160°C/17mm; 160°C/17mm
• Optical Rotation: [α]20/D +43±2°, c = 2% in ethanol; +42 (c=2 in ethanol)

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Harmful/Air Sensitive/Store under Argon/Store at -20°C; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3259; UN3259
• 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: H302-H314; H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3259 8/PG 3

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC); 95+%; 97%, ee 98%
• Empirical Formula (Hill Notation): C8H11NO