cyclohexane-1,4-dicarboxylic acid

• ChemBase ID: 69798
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: C1(CCC(CC1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1CCC(CC1)C(=O)O
• InChI: InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
• InChIKey: PXGZQGDTEZPERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexane-1,4-dicarboxylic acid
• IUPAC Traditional name: cyclohexane-1,4-dicarboxylic acid
• Synonyms: trans-1,4-CYCLOHEXANEDICARBOXYLIC ACID; 1,4-CHDA-HP; 1,4-Cyclohexanedicarboxylic acid; 1,4-Cyclohexanedicarboxylic acid; 1,4-Cyclohexanedicarboxylic acid,mixture of cis and trans; Hexahydroterephthalic acid; 1,4-Cyclohexanedicarboxylic acid, cis + trans; 1,4-环己二甲酸; 1,4-环己二甲酸（顺反异构体混合物）; 1,4-环己烷二羧酸,顺式+反式

Database IDs

• CAS Number: 619-82-9; 1076-97-7
• EC Number: 214-068-6; 210-614-2
• MDL Number: MFCD00001465
• Beilstein Number: 1870377
• PubChem SID: 162035523; 24878261
• PubChem CID: 14106

CALCULATED PROPERTIES

• Acid pKa: 3.9035728
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3840083
• LogD (pH = 7.4): -4.8126807
• 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: >300 °C(lit.); >300°C; 164-167 °C(lit.)
• Flash Point: 235°C(455°F)

Safety Information

• Storage Warning: IRRITANT
• RTECS: GU9060000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: C6H10(CO2H)2
• Empirical Formula (Hill Notation): C8H12O4

DETAILS

MP Biomedicals - 05211163

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 538035

Packaging
1 kg in poly bottle
500 g in glass bottle
100 g in poly bottle