2-fluoro-5-methylbenzaldehyde

• ChemBase ID: 68084
• Molecular Formular: C8H7FO
• Molecular Mass: 138.1389832
• Monoisotopic Mass: 138.04809306
• SMILES: C(=O)c1c(ccc(c1)C)F
• Canonical SMILES: O=Cc1cc(C)ccc1F
• InChI: InChI=1S/C8H7FO/c1-6-2-3-8(9)7(4-6)5-10/h2-5H,1H3
• InChIKey: QAWILFXCNRBMDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-methylbenzaldehyde
• IUPAC Traditional name: 2-fluoro-5-methylbenzaldehyde
• Synonyms: 2-Fluoro-5-methylbenzaldehyde; 2-Fluoro-5-methylbenzaldehyde; 4-Fluoro-3-formyltoluene; 2-氟-4-甲基苯甲醛

Database IDs

• CAS Number: 93249-44-6
• MDL Number: MFCD02093762
• PubChem SID: 162033816; 24874300
• PubChem CID: 3277823

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: 13.660342 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89 °C/15 mmHg(lit.); 89°C/15mm; 89°C/15mm
• Flash Point: 177.8 °F; 178°C(352°F); 81 °C; 81°C
• Density: 1.129; 1.129 g/mL at 25 °C(lit.)
• Refractive Index: 1.5160; 1.5170; n20/D 1.5160(lit.)
• Hydrophobicity(logP): 2.26

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Air Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-27-36/37/39-45; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

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