4-Acetylbenzoic Acid

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Catalog Number
ACM586890
Product Name
4-Acetylbenzoic Acid
Structure
Structure
CAS
586-89-0
Category
Heterocyclic Organic Compound
Synonyms
4'-Acetophenonecarboxylic Acid
IUPAC Name
4-acetylbenzoic acid
Molecular Weight
164.16
Molecular Formula
C9H8O3
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
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