bis(3-chloro-4-hydroxybenzoic acid) hydrate

• ChemBase ID: 86128
• Molecular Formular: C14H12Cl2O7
• Molecular Mass: 363.14688
• Monoisotopic Mass: 361.99600808
• SMILES: O=C(c1cc(c(cc1)O)Cl)O.O=C(c1cc(c(cc1)O)Cl)O.O
• Canonical SMILES: OC(=O)c1ccc(c(c1)Cl)O.OC(=O)c1ccc(c(c1)Cl)O.O
• InChI: InChI=1S/2C7H5ClO3.H2O/c2*8-5-3-4(7(10)11)1-2-6(5)9;/h2*1-3,9H,(H,10,11);1H2
• InChIKey: VXRQGICSNYPXAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-chloro-4-hydroxybenzoic acid) hydrate
• IUPAC Traditional name: bis(3-chloro-4-hydroxybenzoic acid) hydrate
• Synonyms: 3-Chloro-4-hydroxybenzoic acid hemihydrate; 3-Chloro-4-hydroxybenzoic acid hemihydrate; 3-氯-4-羟基苯甲酸 半水合物

Database IDs

• CAS Number: 3964-58-7
• EC Number: 223-574-6
• MDL Number: MFCD02662353
• PubChem SID: 162073244; 24892695
• PubChem CID: 2723611

CALCULATED PROPERTIES

• Acid pKa: 4.214774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.62571764
• LogD (pH = 7.4): -1.1612263
• Log P: 1.931308
• Molar Refractivity: 40.0999 cm^3
• Polarizability: 15.26497 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-173 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: ClC6H3(OH)CO2H·1/2H2O

DETAILS

Sigma Aldrich - C44605

Packaging
25, 100 g in poly bottle