3-chlorododecanedioic acid

• ChemBase ID: 138592
• Molecular Formular: C12H21ClO4
• Molecular Mass: 264.74574
• Monoisotopic Mass: 264.11283683
• SMILES: C(CCCCC(=O)O)CCCC(CC(=O)O)Cl
• Canonical SMILES: OC(=O)CCCCCCCCC(CC(=O)O)Cl
• InChI: InChI=1S/C12H21ClO4/c13-10(9-12(16)17)7-5-3-1-2-4-6-8-11(14)15/h10H,1-9H2,(H,14,15)(H,16,17)
• InChIKey: ZJONZNGFFLQTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorododecanedioic acid
• IUPAC Traditional name: 3-chlorododecanedioic acid
• Synonyms: 3-Chlorododecanedioic acid; 3-氯癸二酸

Database IDs

• CAS Number: 37443-68-8
• MDL Number: MFCD00191916
• PubChem SID: 162232845
• PubChem CID: 5163119

CALCULATED PROPERTIES

• Acid pKa: 4.4509506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6893069
• LogD (pH = 7.4): -1.8464218
• Log P: 3.2818472
• Molar Refractivity: 64.9115 cm^3
• Polarizability: 25.78195 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%
• Linear Formula: HO2C(CH2)8CH(Cl)CH2CO2H