3-chloro-4-methylbenzaldehyde

• ChemBase ID: 76534
• Molecular Formular: C8H7ClO
• Molecular Mass: 154.59358
• Monoisotopic Mass: 154.01854252
• SMILES: O=Cc1cc(c(cc1)C)Cl
• Canonical SMILES: O=Cc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C8H7ClO/c1-6-2-3-7(5-10)4-8(6)9/h2-5H,1H3
• InChIKey: OJFQNFVCICBYQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methylbenzaldehyde
• IUPAC Traditional name: 3-chloro-4-methylbenzaldehyde
• Synonyms: 3-Chloro-4-methylbenzaldehyde; 2-Chloro-4-formyltoluene; 3-Chloro-4-methylbenzaldehyde; 3-氯-4-甲基苯甲醛

Database IDs

• CAS Number: 3411-03-8
• MDL Number: MFCD06411284
• PubChem SID: 162041438; 24880086
• PubChem CID: 12423085

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8032143
• LogD (pH = 7.4): 2.8032143
• Log P: 2.8032143
• Molar Refractivity: 42.488 cm^3
• Polarizability: 15.853373 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-31 °C(lit.); 27-31°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3C6H3(Cl)CHO

DETAILS

Sigma Aldrich - 563234

Packaging
1, 5 g in glass bottle