4-chlorobenzene-1,3-diol

• ChemBase ID: 149453
• Molecular Formular: C6H5ClO2
• Molecular Mass: 144.5557
• Monoisotopic Mass: 143.99780708
• SMILES: c1cc(c(cc1O)O)Cl
• Canonical SMILES: Oc1ccc(c(c1)O)Cl
• InChI: InChI=1S/C6H5ClO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H
• InChIKey: JQVAPEJNIZULEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzene-1,3-diol
• IUPAC Traditional name: 4-chlororesorcinol
• Synonyms: 1,3-Dihydroxy-4-chlorobenzene; 4-Chlororesorcinol; 1-Chloro-2,4-dihydroxybenzene; 4-Chlorobenzene-1,3-diol; 1,3-二羟基-4-氯苯; 4-氯间苯二酚

Database IDs

• CAS Number: 95-88-5
• EC Number: 202-462-0
• MDL Number: MFCD00002273
• Beilstein Number: 2042864
• PubChem SID: 24892927; 162243618
• PubChem CID: 1731

CALCULATED PROPERTIES

• Acid pKa: 7.9317765
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9685674
• LogD (pH = 7.4): 1.8587943
• Log P: 1.9701599
• Molar Refractivity: 34.8246 cm^3
• Polarizability: 13.46787 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-108 °C(lit.); 108-111°C
• Boiling Point: 146-148°C/18mm; 147 °C/18 mmHg(lit.)

Safety Information

• RTECS: VH0450000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36; 26-36/37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H3(OH)2

DETAILS

Sigma Aldrich - C70606

Packaging
100, 500 g in poly bottle
5 g in glass bottle