2-chloro-4-hydroxybenzaldehyde

• ChemBase ID: 67170
• Molecular Formular: C7H5ClO2
• Molecular Mass: 156.5664
• Monoisotopic Mass: 155.99780708
• SMILES: C(=O)c1c(cc(cc1)O)Cl
• Canonical SMILES: O=Cc1ccc(cc1Cl)O
• InChI: InChI=1S/C7H5ClO2/c8-7-3-6(10)2-1-5(7)4-9/h1-4,10H
• InChIKey: ZMOMCILMBYEGLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-hydroxybenzaldehyde
• IUPAC Traditional name: 2-chloro-4-hydroxybenzaldehyde
• Synonyms: 2-Chloro-4-hydroxybenzaldehyde 98%; 2-Chloro-4-hydroxybenzaldehyde; 2-Chloro-4-hydroxybenzaldehyde; 2-氯-4-羟基苯甲醛

Database IDs

• CAS Number: 56962-11-9
• MDL Number: MFCD00052184
• PubChem SID: 24861368; 162032906
• PubChem CID: 185363

CALCULATED PROPERTIES

• Acid pKa: 6.6938124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9594781
• LogD (pH = 7.4): 1.2170963
• Log P: 1.9862275
• Molar Refractivity: 39.4277 cm^3
• Polarizability: 14.754214 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147 °C(lit.); 145-147°C; 145-147°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: ClC6H3(OH)CHO

DETAILS

Sigma Aldrich - 346063

Packaging
500 mg in glass bottle