2-chloro-6-methylbenzaldehyde

• ChemBase ID: 18094
• Molecular Formular: C8H7ClO
• Molecular Mass: 154.59358
• Monoisotopic Mass: 154.01854252
• SMILES: c1ccc(c(c1C)C=O)Cl
• Canonical SMILES: O=Cc1c(C)cccc1Cl
• InChI: InChI=1S/C8H7ClO/c1-6-3-2-4-8(9)7(6)5-10/h2-5H,1H3
• InChIKey: CCYFXIJPJFSTSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methylbenzaldehyde
• IUPAC Traditional name: 2-chloro-6-methylbenzaldehyde
• Synonyms: 2-Chloro-6-methylbenzaldehyde; 2-Chloro-6-methylbenzaldehyde; 3-Chloro-2-formyltoluene; 6-Chloro-o-tolualdehyde; 2-氯-6-甲基苯甲醛

Database IDs

• CAS Number: 1194-64-5
• MDL Number: MFCD01934409
• PubChem SID: 24885540; 160981401
• PubChem CID: 12467050

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: 15.868393 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-38°C; 36-40 °C; 36-40°C; 39-40°C
• Boiling Point: 74 °C/0.4 mmHg; 74°C/0.37mm; 74°C/0.4mm; 74°C/0.4mm
• Flash Point: 208.4 °F; 98 °C; 99°C(210°F)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, TOXIC; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37; 26-37
• 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: 96%; 98%
• Empirical Formula (Hill Notation): C8H7ClO

DETAILS

Sigma Aldrich - 680133

Packaging
1 g in glass bottle