2-chlorobenzene-1,3-diol

• ChemBase ID: 66544
• Molecular Formular: C6H5ClO2
• Molecular Mass: 144.5557
• Monoisotopic Mass: 143.99780708
• SMILES: Oc1c(c(O)ccc1)Cl
• Canonical SMILES: Oc1cccc(c1Cl)O
• InChI: InChI=1S/C6H5ClO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H
• InChIKey: SWZVJOLLQTWFCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobenzene-1,3-diol
• IUPAC Traditional name: 2-chlorobenzene-1,3-diol
• Synonyms: 2-Chloro-1,3-dihydroxybenzene; 2-Chlorobenzene-1,3-diol; 2-Chlororesorcinol; 2-Chlororesorcinol; 2-氯-1,3-苯二酚; 2-氯苯-1,3-二醇; 2-氯间苯二酚

Database IDs

• CAS Number: 6201-65-6
• EC Number: 228-256-0
• MDL Number: MFCD06658175
• PubChem SID: 162032282
• PubChem CID: 80331

CALCULATED PROPERTIES

• Acid pKa: 7.8167405
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9680849
• LogD (pH = 7.4): 1.8283191
• Log P: 1.9701599
• Molar Refractivity: 34.8246 cm^3
• Polarizability: 13.491718 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-99 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41-52/53
• Safety Statements: 26-36/37/39-61
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C6H5ClO2

DETAILS

Sigma Aldrich - 699691

Packaging
1, 5 g in glass bottle