4,6-dichlorobenzene-1,3-diol

• ChemBase ID: 149060
• Molecular Formular: C6H4Cl2O2
• Molecular Mass: 179.00076
• Monoisotopic Mass: 177.95883473
• SMILES: c1c(c(cc(c1O)Cl)Cl)O
• Canonical SMILES: Clc1cc(Cl)c(cc1O)O
• InChI: InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H
• InChIKey: GRLQBYQELUWBIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichlorobenzene-1,3-diol
• IUPAC Traditional name: 1,3-benzenediol, 4,6-dichloro-
• Synonyms: 4,6-Dichloro-1,3-dihydroxybenzene; 4,6-Dichlororesorcinol; 4,6-二氯间苯二酚

Database IDs

• CAS Number: 137-19-9
• EC Number: 205-284-1
• MDL Number: MFCD00002274
• PubChem SID: 24847986; 162243229
• PubChem CID: 67299

CALCULATED PROPERTIES

• Acid pKa: 7.2359047
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.56635
• LogD (pH = 7.4): 2.1668868
• Log P: 2.5742044
• Molar Refractivity: 39.6294 cm^3
• Polarizability: 15.439469 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-106 °C(lit.); 113-116°C
• Boiling Point: 253-255°C; 254 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• 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: 97%
• Linear Formula: Cl2C6H2(OH)2

DETAILS

Sigma Aldrich - 130982

Packaging
25, 100 g in glass bottle