4-chlorobenzene-1,2-diol

• ChemBase ID: 148442
• Molecular Formular: C6H5ClO2
• Molecular Mass: 144.5557
• Monoisotopic Mass: 143.99780708
• SMILES: c1cc(c(cc1Cl)O)O
• Canonical SMILES: Clc1ccc(c(c1)O)O
• InChI: InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
• InChIKey: WWOBYPKUYODHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzene-1,2-diol
• IUPAC Traditional name: 4-chlorocatechol
• Synonyms: 4-Chlorocatechol; 4-氯邻苯二酚

Database IDs

• CAS Number: 2138-22-9
• EC Number: 218-381-9
• MDL Number: MFCD00059614
• PubChem SID: 24848909; 162242617
• PubChem CID: 16496

CALCULATED PROPERTIES

• Acid pKa: 8.667907
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.969867
• LogD (pH = 7.4): 1.947495
• Log P: 1.9701599
• Molar Refractivity: 34.8246 cm^3
• Polarizability: 13.4531355 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94 °C(lit.)

Safety Information

• RTECS: UX1490000
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: ClC6H3(OH)2

DETAILS

Sigma Aldrich - 148520

Packaging
1 g in glass bottle