(2R)-2-chlorobutanedioic acid

• ChemBase ID: 153445
• Molecular Formular: C4H5ClO4
• Molecular Mass: 152.5331
• Monoisotopic Mass: 151.98763632
• SMILES: C([C@H](C(=O)O)Cl)C(=O)O
• Canonical SMILES: OC(=O)C[C@H](C(=O)O)Cl
• InChI: InChI=1S/C4H5ClO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1
• InChIKey: QEGKXSHUKXMDRW-UWTATZPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-chlorobutanedioic acid
• IUPAC Traditional name: (2R)-2-chlorobutanedioic acid
• Synonyms: D-2-Chlorosuccinic acid; D-2-氯丁二酸

Database IDs

• CAS Number: 3972-40-5
• MDL Number: MFCD00067096
• PubChem SID: 162247584
• PubChem CID: 107520

CALCULATED PROPERTIES

• Acid pKa: 3.1981394
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.676681
• LogD (pH = 7.4): -5.6063557
• Log P: 0.24095044
• Molar Refractivity: 27.9262 cm^3
• Polarizability: 11.353066 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C4H5ClO4