Basic information
- CAS
3609-53-8- Standard SMILES
COC(=O)c1ccc(C(C)=O)cc1- InChIKey
QNTSFZXGLAHYLC-UHFFFAOYSA-N- Molecular formula
- C10H10O3
- Average molar mass
- 178.18 g/mol
- Monoisotopic mass
- 178.06299418
Overview
Methyl 4-acetylbenzoate is an aromatic ketone.
Names & identifiers
- Preferred name
- Methyl 4-acetylbenzoate
- IUPAC
- methyl 4-acetylbenzoate
- English name
- Methyl 4-acetylbenzoate
- Molecular formula
- C10H10O3
- Molecular weight
- 178.18
Names & synonyms
Methyl 4-acetylbenzoate3609-53-8Benzoic acid, 4-acetyl-, methyl ester4-ACETYLBENZOIC ACID METHYL ESTERmethyl p-acetylbenzoateUNII-3S3D53J4NT3S3D53J4NTNSC-491404-CARBOMETHOXYACETOPHENONEDTXSID90189671NSC 49140P-(METHOXYCARBONYL)ACETOPHENONE
Show more names
RARECHEM AL BF 0879dimethylterephtalateMethyl-4-acetybnzoateMethyle4-acetylbenzoate4-Acetyl Methyl benzoateThe acetylethyl benzoatemethyl 4-ethanoylbenzoateMethyl4-Acetylbenzoate>
BENZOIC ACID, P-ACETYL-, METHYL ESTERRefChem:157579DTXCID50112162807-734-8QNTSFZXGLAHYLC-UHFFFAOYSA-NMFCD002164744-acetyl-benzoic acid methyl esterMethyl 4-acetyl benzoate
Database identifiers
- CAS
3609-53-8- PubChem CID
- 137990
- DTXSID
DTXSID90189671
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 202
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 93 · 93-96 °C (lit.)
- Boiling point
- 270.41 °C · 270.41°C (rough estimate)
- Density
- 1.1601 · 1.1601 (rough estimate)
- refractive index
- 1.519 · 1.5190 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Amorphous Powder
- color
- White to pale yellow
- InChI
- InChI=1S/C10H10O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-6H,1-2H3
- InChIKey
- QNTSFZXGLAHYLC-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC=C(C(C)=O)C=C1
- CAS DataBase Reference
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29183000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Applications
UsesMethyl 4-acetylbenzoate is an aromatic ketone that can be prepared from 4-bromoacetophenone. Methyl 4-acetylbenzoate may be used in the preparation of 4-methoxycarbonyl-α-oxo-benzeneacetic acid and methyl 4-(2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoacetyl)benzoate. Methyl 4-Acetylbenzoate is used in the preparation of trisubstituted pyrazoles as novel hepatitis C virus entry inhibitors.
UsesMethyl 4-acetylbenzoate may be used in the preparation of 4-methoxycarbonyl-α-oxo-benzeneacetic acid and methyl 4-(2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoacetyl)benzoate.
General DescriptionMethyl 4-acetylbenzoate is an aromatic ketone that can be prepared from 4-bromoacetophenone.
Upstream & downstream products
Downstream products
Suppliers100 total
阜新奥瑞凯精细化工有限公司0418-5113999 18740177324 · [email protected]
梯希爱(上海)化成工业发展有限公司
Related reactions
70 records
Compound notes
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