2-chlorobenzene-1,4-diol

• ChemBase ID: 150924
• Molecular Formular: C6H5ClO2
• Molecular Mass: 144.5557
• Monoisotopic Mass: 143.99780708
• SMILES: c1cc(c(cc1O)Cl)O
• Canonical SMILES: Oc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H
• InChIKey: AJPXTSMULZANCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobenzene-1,4-diol
• IUPAC Traditional name: chlorohydroquinone
• Synonyms: 2-Chloro-1,4-dihydroxybenzene; Chlorohydroquinone; 1-Chloro-2,5-dihydroxybenzene; 2,5-Dihydroxychlorobenzene; 2-Chlorohydroquinone; 2-Chlorobenzene-1,4-diol; 2-氯-1,4-苯二酚; 氯氢醌; 2-氯对苯二酚

Database IDs

• CAS Number: 615-67-8
• EC Number: 210-442-8
• MDL Number: MFCD00002341
• Beilstein Number: 636835
• PubChem SID: 24854917; 162245083; 24853419
• PubChem CID: 301

CALCULATED PROPERTIES

• Acid pKa: 8.390007
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9696043
• LogD (pH = 7.4): 1.9281013
• Log P: 1.9701599
• Molar Refractivity: 34.8246 cm^3
• Polarizability: 13.475973 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104 °C; 100-104 °C(lit.); 97-102°C
• Boiling Point: 262-263°C; 263 °C(lit.)

Safety Information

• RTECS: MX4800000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22; 21-36/37/38-43
• Safety Statements: 36/37; 36/37-60
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311; H311-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P312; P280-P301+P310-P361-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ~85% (HPLC); 85%; 95+%; tech. 90%
• Grade: technical; technical grade
• Impurities: ~5% hydroquinone
• Linear Formula: ClC6H3-1,4-(OH)2

DETAILS

Sigma Aldrich - 224081

Packaging
100 g in poly bottle