3-fluoro-4-methylbenzaldehyde

• ChemBase ID: 7516
• Molecular Formular: C8H7FO
• Molecular Mass: 138.1389832
• Monoisotopic Mass: 138.04809306
• SMILES: c1c(c(cc(c1)C=O)F)C
• Canonical SMILES: O=Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C8H7FO/c1-6-2-3-7(5-10)4-8(6)9/h2-5H,1H3
• InChIKey: UFPBMVRONDLOGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methylbenzaldehyde
• IUPAC Traditional name: 3-fluoro-4-methylbenzaldehyde
• Synonyms: 3-Fluoro-4-methylbenzaldehyde; 3-Fluoro-4-methylbenzaldehyde 98%; 3-Fluoro-4-methylbenzaldehyde; 3-Fluoro-p-tolualdehyde; 3-氟-4-甲基苯甲醛

Database IDs

• CAS Number: 177756-62-6
• MDL Number: MFCD01631532
• Beilstein Number: 7699714
• PubChem SID: 24874301; 160970823
• PubChem CID: 2774574

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3418715
• LogD (pH = 7.4): 2.3418715
• Log P: 2.3418715
• Molar Refractivity: 37.8996 cm^3
• Polarizability: 13.660468 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 206 °C(lit.); 206°C; 206°C
• Flash Point: 179.6 °F; 82 °C
• Density: 1.133; 1.133 g/mL at 25 °C(lit.)
• Refractive Index: 1.5245; n20/D 1.5245(lit.)
• Hydrophobicity(logP): 2.26

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; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: FC6H3(CH3)CHO

DETAILS

Sigma Aldrich - 523143

Packaging
5 g in glass bottle