(2R)-2-amino-2-phenylacetyl chloride hydrochloride

• ChemBase ID: 70088
• Molecular Formular: C8H9Cl2NO
• Molecular Mass: 206.06916
• Monoisotopic Mass: 205.00611927
• SMILES: C(=O)([C@H](N)c1ccccc1)Cl.Cl
• Canonical SMILES: N[C@H](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/t7-;/m1./s1
• InChIKey: GVVFCAFBYHYGEE-OGFXRTJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-2-phenylacetyl chloride hydrochloride
• IUPAC Traditional name: (2R)-2-amino-2-phenylacetyl chloride hydrochloride
• Synonyms: D-(-)-α-Phenylglycine chloride hydrochloride; (R)-2-Amino-2-phenylacetyl chloride hydrochloride; (R)-α-Aminophenylacetyl chloride hydrochloride; D-(-)-α-Phenylglycine chloride hydrochloride; (R)-(-)-2-Phenylglycine chloride hydrochloride; (R)-(-)-2-Phenylglycine chloride hydrochloride; D-(-)-α-苯甘氨酰氯 盐酸盐; (R)-α-氨基苯基乙酰氯 盐酸盐; D-(-)-α-苯甘氨酰氯 盐酸盐; (R)-(-)-2-苯甘氨酰氯 盐酸盐

Database IDs

• CAS Number: 39878-87-0
• EC Number: 254-668-5
• MDL Number: MFCD00039094
• Beilstein Number: 5405183
• PubChem SID: 162035813; 24861238; 24887328
• PubChem CID: 170253

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 (dec.); 117 °C (dec.)(lit.)
• Flash Point: 150 °C; 302 °F
• Optical Rotation: [α]20/D -116±3°, c = 6% in 1 M HCl; [α]29/D -116°, c = 6 in 1 M HCl

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34-42
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317-H334
• GHS Precautionary statements: P261-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 3261 8/PG 2

Product Information

• Purity: ≥97.0% (AT); 95+%; 97%
• Grade: purum
• Linear Formula: C6H5CH(NH2)COCl·HCl
• Empirical Formula (Hill Notation): C8H8ClNO · HCl

DETAILS

Sigma Aldrich - 344273

Packaging
5 g in glass bottle