2-amino-2-phenylacetyl chloride hydrochloride

• ChemBase ID: 119190
• Molecular Formular: C8H9Cl2NO
• Molecular Mass: 206.06916
• Monoisotopic Mass: 205.00611927
• SMILES: C(=O)(C(c1ccccc1)N)Cl.Cl
• Canonical SMILES: NC(c1ccccc1)C(=O)Cl.Cl
• InChI: InChI=1S/C8H8ClNO.ClH/c9-8(11)7(10)6-4-2-1-3-5-6;/h1-5,7H,10H2;1H
• InChIKey: GVVFCAFBYHYGEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-phenylacetyl chloride hydrochloride
• IUPAC Traditional name: 2-amino-2-phenylacetyl chloride hydrochloride
• Synonyms: 2-amino-2-phenylacetyl chloride hydrochloride; (R)-alpha-Aminophenylacetyl chloride hydrochloride; D-(-)-2-Phenylglycine chloride hydrochloride

Database IDs

• CAS Number: 39878-87-0
• EC Number: 254-668-5
• MDL Number: MFCD00039094
• Beilstein Number: 5405183
• PubChem SID: 162107408
• PubChem CID: 79210

CALCULATED PROPERTIES

• Acid pKa: 17.237165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.60595113
• LogD (pH = 7.4): 1.299802
• Log P: 1.3222835
• Molar Refractivity: 44.2198 cm^3
• Polarizability: 17.466106 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177°C
• Flash Point: 150°C(302°F)
• Optical Rotation: -116 (c=6 in 1M HCl)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: CY1920000
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 22-34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H314-H318
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 98%
• Salt Data: HCl