4-Acetylbenzoic Acid

• CAS: 586-89-0
• Catalog Number: ACM586890
• Category: Other Products
• Molecular Weight: 164.16
• Molecular Formula: C9H8O3
• Synonyms: 4'-Acetophenonecarboxylic Acid
• IUPAC Name: 4-acetylbenzoic acid
• Canonical SMILES: CC(=O)C1=CC=C(C=C1)C(=O)O
• InChI: InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12)
• InChI Key: QBHDSQZASIBAAI-UHFFFAOYSA-N
• Boiling Point: 339.9 °C at 760 mmHg
• Melting Point: 210 °C
• Appearance: White to Orange to Green powder to crystal
• Complexity: 190
• Covalently-Bonded Unit Count: 1
• EC Number: 209-588-5
• Exact Mass: 164.047344g/mol
• Formal Charge: 0
• Hazard Statements: H315 : Causes skin irritation.H319 : Causes serious eye irritation.
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Heavy Atom Count: 12
• LogP: 1.61 (LogP)
• MDL Number: MFCD00002561
• Monoisotopic Mass: 164.047344g/mol
• NSC Number: 16644
• Precautionary Statements: P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P302 + P352 : IF ON SKIN: Wash with plenty of soap and water.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.
• Rotatable Bond Count: 2
• Signal Word: Warning
• XLogP3: 1.6