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

• ChemBase ID: 75198
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: Clc1c(cccc1)C(C(=O)O)N
• Canonical SMILES: OC(=O)C(c1ccccc1Cl)N
• InChI: InChI=1S/C8H8ClNO2/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
• InChIKey: LMIZLNPFTRQPSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 88744-36-9
• MDL Number: MFCD00049324
• PubChem SID: 162040116; 24886521
• PubChem CID: 290729

CALCULATED PROPERTIES

• Acid pKa: 1.5715727
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8692282
• LogD (pH = 7.4): -0.89468056
• Log P: -0.8690904
• Molar Refractivity: 45.1661 cm^3
• Polarizability: 17.954245 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.02073

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 73187

Packaging
25 g in poly bottle