(1R,2R)-cyclohexane-1,2-dicarboxylic acid

• ChemBase ID: 110307
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: OC(=O)[C@@H]1CCCC[C@H]1C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CCCC[C@H]1C(=O)O
• InChI: InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1
• InChIKey: QSAWQNUELGIYBC-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-cyclohexane-1,2-dicarboxylic acid
• IUPAC Traditional name: (1R,2R)-cyclohexane-1,2-dicarboxylic acid
• Synonyms: trans-Hexahydrophthalic acid; trans-1,2-Cyclohexanedicarboxylic acid; (1R,2R)-Cyclohexane-1,2-dicarboxylic acid; trans-cyclohexane-1,2-dicarboxylic acid; ENDOXO-HEXAHYDROPHTHALIC ACID; 反-1,2-环己二甲酸; (1R,2R)-环己烷-1,2-二羧酸

Database IDs

• CAS Number: 2305-32-0; 46022-05-3
• EC Number: 218-975-8
• MDL Number: MFCD00062973; MFCD00001464
• Beilstein Number: 3200609
• PubChem SID: 162095968
• PubChem CID: 720895

CALCULATED PROPERTIES

• Acid pKa: 3.8924077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6280815
• LogD (pH = 7.4): -3.563488
• Log P: 1.112901
• Molar Refractivity: 40.0858 cm^3
• Polarizability: 15.894539 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C; 220-221°C
• Hydrophobicity(logP): 0.876

Safety Information

• RTECS: GU9065000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%; 98+%

DETAILS

MP Biomedicals - 05214506

MP Biomedicals Rare Chemical collection