2-chloro-3-hydroxybenzaldehyde

• ChemBase ID: 134567
• Molecular Formular: C7H5ClO2
• Molecular Mass: 156.5664
• Monoisotopic Mass: 155.99780708
• SMILES: c1cc(c(c(c1)O)Cl)C=O
• Canonical SMILES: O=Cc1cccc(c1Cl)O
• InChI: InChI=1S/C7H5ClO2/c8-7-5(4-9)2-1-3-6(7)10/h1-4,10H
• InChIKey: SEEAPLJEIJXFFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-hydroxybenzaldehyde
• IUPAC Traditional name: 2-chloro-3-hydroxybenzaldehyde
• Synonyms: 2-Chloro-3-hydroxybenzaldehyde; 2-氯-3-羟基苯甲醛

Database IDs

• CAS Number: 56962-10-8
• MDL Number: MFCD06798118
• PubChem SID: 24883529; 162228843
• PubChem CID: 593376

CALCULATED PROPERTIES

• Acid pKa: 7.518394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9821151
• LogD (pH = 7.4): 1.7428012
• Log P: 1.9862275
• Molar Refractivity: 39.4277 cm^3
• Polarizability: 14.76986 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-143 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-37/38-41-50
• Safety Statements: 26-36-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 647365

Packaging
1, 10 g in glass bottle