4-Acetyl-2-methylbenzoic acid
Basic information
- CAS
55860-35-0- Standard SMILES
CC(=O)c1ccc(C(=O)O)c(C)c1- InChIKey
QGXDUDDPMXVLOO-UHFFFAOYSA-N- Molecular formula
- C10H10O3
- Average molar mass
- 178.18 g/mol
Names & identifiers
- Preferred name
- 4-Acetyl-2-methylbenzoic acid
- IUPAC
- 4-acetyl-2-methylbenzoic acid
- English name
- 4-acetyl-2-methylbenzoic acid
- Molecular formula
- C10H10O3
- Molecular weight
- 178.18
Names & synonyms
4-acetyl-2-methylbenzoic acid55860-35-0RefChem:517316856-079-4MFCD206395254-Acetyl-2-methylbenzoicacid4-acetyl-2-methyl-benzoic acidSCHEMBL2012610AC-37199CS-0112809F53493orb3144253
Show more names
Fluralaner-001Fluralaner intermediateFrellana intermediateFlurellana Impurity 1Fluralaner Impurity 274-Acyl-2-methylbenzoicacid4 cetyl-2-methylbenzoic acid2-methyl-4-acetyl-enzoic acidBenzoic acid, 4-acetyl-2-methyl-
WLZ3526TYD-03594SY342262DB-087369F612746A1-08799
Database identifiers
- CAS
55860-35-0- PubChem CID
- 53435554
- EC Number
- 856-079-4
- Nikkaji
- J2.748.503K
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Boiling point
- 352.7 · 352.7±30.0 °C(Predicted)
- Density
- 1.189 · 1.189±0.06 g/cm3(Predicted)
- vapor pressure
- 0 Pa · 0Pa at 20℃
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- 3.25 · 3.25±0.25(Predicted)
- Appearance
- White to yellow Solid
- InChI
- InChI=1S/C10H10O3/c1-6-5-8(7(2)11)3-4-9(6)10(12)13/h3-5H,1-2H3,(H,12,13)
- InChIKey
- QGXDUDDPMXVLOO-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(C(C)=O)C=C1C
- LogP
- -2.5 · -2.5-0.14 at 20℃ and pH5-8.9
- Surface tension
- 63.7 mN/m · 63.7mN/m at 860mg/L and 20℃
- Dissociation constant
- 3.03 at · 3.03 at 20℃
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 68 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationREACH registered substance: 4-acetyl-2-methylbenzoic acid (EC: 856-079-4)
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- hs_code
- 2918300090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2-Methyl-4-acetylbenzoic acid can be used as organic synthesis intermediates and pharmaceutical intermediates, mainly used in laboratory research and development processes and chemical production processes.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
5 records
Compound notes
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