2-amino-2-(4-chlorophenyl)acetic acid

• ChemBase ID: 42096
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: C(=O)(C(c1ccc(cc1)Cl)N)O
• Canonical SMILES: NC(c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
• InChIKey: QGJGBYXRJVIYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4-chlorophenyl)acetic acid
• IUPAC Traditional name: amino(4-chlorophenyl)acetic acid
• Synonyms: 2-Amino-2-(4-chlorophenyl)acetic acid; amino(4-chlorophenyl)acetic acid; (±)-alpha-Amino-4-chlorophenylacetic acid; 4-Chloro-DL-phenylglycine; (±)-α-Amino-4-chlorophenylacetic acid; (±)-4-Chlorophenylglycine; (±)-α-氨基-4-氯苯基乙酸; (±)-4-氯苯甘氨酸

Database IDs

• CAS Number: 7292-70-8; 6212-33-5
• MDL Number: MFCD00049328
• PubChem SID: 162046859; 24885893
• PubChem CID: 587821

CALCULATED PROPERTIES

• Acid pKa: 1.564387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8693775
• LogD (pH = 7.4): -0.88538873
• Log P: -0.86932504
• Molar Refractivity: 45.1661 cm^3
• Polarizability: 17.948448 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C; 275 - 280 °C; 275-280°C
• Partition Coefficient: -1.01873
• Hydrophobicity(logP): -0.982

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37-60
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; ≥98.0% (TLC); 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C8H8ClNO2

DETAILS

Sigma Aldrich - 69171

Packaging
25, 100 g in poly bottle