2-chloro-N-[(1R)-1-phenylethyl]acetamide

• ChemBase ID: 297567
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: C[C@H](c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)N[C@@H](c1ccccc1)C
• InChI: InChI=1S/C10H12ClNO/c1-8(12-10(13)7-11)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)/t8-/m1/s1
• InChIKey: NCGMICUPYDDHPQ-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(1R)-1-phenylethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(1R)-1-phenylethyl]acetamide
• Synonyms: N-(2-Chloroacetyl)-(R)-1-phenylethylamine; 2-Chloro-N-(R)-(1-phenylethyl)acetamide; 2-氯-N- (R) -(1-苯基乙基)乙酰胺

Database IDs

• CAS Number: 36293-00-2
• MDL Number: MFCD00040691
• PubChem SID: 180683098
• PubChem CID: 1549628

CALCULATED PROPERTIES

• Acid pKa: 12.158364
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8717796
• LogD (pH = 7.4): 1.871773
• Log P: 1.8717797
• Molar Refractivity: 53.1472 cm^3
• Polarizability: 20.721476 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%