5-chloro-2-hydroxybenzaldehyde

• ChemBase ID: 70100
• Molecular Formular: C7H5ClO2
• Molecular Mass: 156.5664
• Monoisotopic Mass: 155.99780708
• SMILES: C(=O)c1c(ccc(c1)Cl)O
• Canonical SMILES: O=Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C7H5ClO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H
• InChIKey: FUGKCSRLAQKUHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-hydroxybenzaldehyde
• IUPAC Traditional name: 5-chloro-2-hydroxybenzaldehyde
• Synonyms: 5-CHLOROSALICYLALDEHYDE; 5-Chloro-2-hydroxybenzaldehyde; 5-Chlorosalicylaldehyde; 5-Chlorosalicylaldehyde; 5-Chloro-2-hydroxybenzaldehyde; 5-氯水杨醛

Database IDs

• CAS Number: 635-93-8
• EC Number: 211-244-4
• MDL Number: MFCD00003331
• Beilstein Number: 636632
• PubChem SID: 24868354; 162035825
• PubChem CID: 12481

CALCULATED PROPERTIES

• Acid pKa: 7.8609376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.634354
• LogD (pH = 7.4): 2.5083015
• Log P: 2.6362276
• Molar Refractivity: 39.4277 cm^3
• Polarizability: 14.7344475 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102 °C(lit.); 99°C; 99-103°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• RTECS: VN5450000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-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+%; 98%
• Linear Formula: ClC6H3(OH)CHO

DETAILS

MP Biomedicals - 05208669

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 447706

Packaging
5, 25 g in glass bottle