6-chloro-2-fluoro-3-methylbenzaldehyde

• ChemBase ID: 7123
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: c1cc(c(c(c1Cl)C=O)F)C
• Canonical SMILES: O=Cc1c(Cl)ccc(c1F)C
• InChI: InChI=1S/C8H6ClFO/c1-5-2-3-7(9)6(4-11)8(5)10/h2-4H,1H3
• InChIKey: GGZOMBUJFMOEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-fluoro-3-methylbenzaldehyde
• IUPAC Traditional name: 6-chloro-2-fluoro-3-methylbenzaldehyde
• Synonyms: 6-Chloro-2-fluoro-3-methylbenzaldehyde; 4-Chloro-2-fluoro-3-formyltoluene; 6-Chloro-2-fluoro-m-tolualdehyde; 6-Chloro-2-fluoro-3-methylbenzaldehyde; 6-氯-2-氟间甲苯甲醛; 6-氯-2-氟-3-甲基苯甲醛

Database IDs

• CAS Number: 286474-59-7
• EC Number: 000-000-0
• MDL Number: MFCD01631370
• PubChem SID: 24874565; 160970430
• PubChem CID: 1268278

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: 15.612308 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 249 °C(lit.); 249°C; 249°C
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.3 g/mL at 25 °C(lit.); 1.300
• Refractive Index: 1.5480; n20/D 1.548(lit.)

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; 26-37/39
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H2(F)(CH3)CHO

DETAILS

Sigma Aldrich - 526622

Packaging
5 g in glass bottle