2-chloro-6-fluoro-3-methylbenzaldehyde

• ChemBase ID: 7649
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: c1cc(c(c(c1F)C=O)Cl)C
• Canonical SMILES: O=Cc1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C8H6ClFO/c1-5-2-3-7(10)6(4-11)8(5)9/h2-4H,1H3
• InChIKey: CSYKEPRGLYWJCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluoro-3-methylbenzaldehyde
• IUPAC Traditional name: 2-chloro-6-fluoro-3-methylbenzaldehyde
• Synonyms: 2-Chloro-6-fluoro-3-methylbenzaldehyde; 2-Chloro-6-fluoro-m-tolualdehyde; 2-Chloro-6-fluoro-3-methylbenzaldehyde; 2-氯-6-氟间甲苯甲醛; 2-氯-6-氟-3-甲基苯甲醛

Database IDs

• CAS Number: 104451-99-2
• EC Number: 000-000-0
• MDL Number: MFCD01631360
• PubChem SID: 160970956; 24874564
• PubChem CID: 736334

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9459162
• LogD (pH = 7.4): 2.9459162
• Log P: 2.9459162
• Molar Refractivity: 42.7044 cm^3
• Polarizability: 15.613947 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-28°C; 26-28°C; 30-33 °C(lit.)
• Flash Point: 110 °C; 110°C(230°F); 230 °F

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: 26-36; 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: 97%
• Linear Formula: ClC6H2(F)(CH3)CHO