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

• ChemBase ID: 146756
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: C1CC[C@@H]([C@H](C1)C(=O)O)C(=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-/m0/s1
• InChIKey: QSAWQNUELGIYBC-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-cyclohexane-1,2-dicarboxylic acid
• IUPAC Traditional name: (1S,2S)-cyclohexane-1,2-dicarboxylic acid
• Synonyms: trans-Cyclohexane-1,2-dicarboxylic acid; trans-Hexahydrophthalic acid; trans-1,2-Cyclohexanedicarboxylic acid; (1S,2S)-Cyclohexane-1,2-dicarboxylic acid; 反-六氢邻苯二甲酸; 反-环己二甲酸; 反-1,2-环己烷二甲酸; (1S,2S)-环己烷-1,2-二羧酸

Database IDs

• CAS Number: 2305-32-0; 21963-41-7
• EC Number: 218-975-8
• MDL Number: MFCD00151258; MFCD00001464
• Beilstein Number: 3200609
• PubChem SID: 162240948; 24848558
• PubChem CID: 75315

CALCULATED PROPERTIES

• 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
• Acid pKa: 3.8924077
• H Acceptors: 4
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 228-230 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98+%
• Linear Formula: C6H10(CO2H)2

DETAILS

Sigma Aldrich - 147516

Other Notes
Remainder cis
Packaging
25 g in poly bottle
5 g in glass bottle