3-chloro-4-methoxybenzaldehyde

• ChemBase ID: 15432
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: c1(c(ccc(c1)C=O)OC)Cl
• Canonical SMILES: O=Cc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C8H7ClO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3
• InChIKey: WYVGYYIZXPXHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-chloro-4-methoxybenzaldehyde
• Synonyms: 3-chloro-4-methoxybenzaldehyde; 3-Chloro-4-methoxybenzenecarbaldehyde; 3-Chloro-p-anisaldehyde; 3-Chloro-4-methoxybenzaldehyde; 3-氯对茴香醛; 3-氯-4-甲氧基苯甲醛

Database IDs

• CAS Number: 4903-09-7
• EC Number: 225-532-2
• MDL Number: MFCD00016601
• PubChem SID: 160978739; 24879936
• PubChem CID: 78619

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1321216
• LogD (pH = 7.4): 2.1321216
• Log P: 2.1321216
• Molar Refractivity: 43.91 cm^3
• Polarizability: 16.654676 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C; 56-60 °C(lit.); 57 - 59 °C
• Hydrophobicity(logP): 2.299

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 95%; 96%; 97%
• Linear Formula: CH3OC6H3ClCHO

DETAILS

Sigma Aldrich - 565040

Packaging
1, 5 g in glass bottle