3-fluoro-5-methylbenzaldehyde

• ChemBase ID: 98646
• Molecular Formular: C8H7FO
• Molecular Mass: 138.1389832
• Monoisotopic Mass: 138.04809306
• SMILES: O=Cc1cc(cc(c1)C)F
• Canonical SMILES: O=Cc1cc(C)cc(c1)F
• InChI: InChI=1S/C8H7FO/c1-6-2-7(5-10)4-8(9)3-6/h2-5H,1H3
• InChIKey: XXPITUUQKCGWNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-methylbenzaldehyde
• IUPAC Traditional name: 3-fluoro-5-methylbenzaldehyde
• Synonyms: 3-Fluoro-5-methylbenzaldehyde; 3-Fluoro-5-methylbenzaldehyde; 5-Fluoro-m-tolualdehyde; 3-Fluoro-5-methylbenzaldehyde 99%; 3-氟--5-甲基苯甲醛

Database IDs

• CAS Number: 189628-39-5
• EC Number: None
• MDL Number: MFCD03094315
• PubChem SID: 162085032
• PubChem CID: 2778450

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: 13.659257 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%