Basic information
- CAS
14271-73-9- Standard SMILES
Cc1ccc(C(=O)C#N)cc1- InChIKey
ZZHRFRDHPAPENB-UHFFFAOYSA-N- Molecular formula
- C9H7NO
- Average molar mass
- 145.16 g/mol
- Monoisotopic mass
- 145.05276384
Names & identifiers
- Preferred name
- Oxo-P-tolyl-acetonitrile
- IUPAC
- 4-methylbenzoyl cyanide
- English name
- 4-Methylbenzoyl cyanide
- Molecular formula
- C9H7NO
- Molecular weight
- 145.16
Names & synonyms
Oxo-p-tolyl-acetonitrileRefChem:857769654-754-64-methylbenzoyl cyanide14271-73-9(4-methylphenyl)(oxo)acetonitrile4-methylbenzoylcyanideMFCD00182410p-toluoyl cyanideSCHEMBL3675035DTXSID30348886ZZHRFRDHPAPENB-UHFFFAOYSA-N
Show more names
4-Methyl-α-oxobenzeneacetonitrileBenzeneacetonitrile, 4-Methyl-a-oxo-Benzeneacetonitrile, 4-methyl-α-oxo-2-(4-methylphenyl)-2-oxoacetonitrile
4-Methylbenzene-1-carbonyl cyanideAB1509AKOS006271611SB33515benzeneacetonitrile, 4-methyl-alpha-oxo-CS-0324363F333947InChI=1/C9H7NO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,1H
Database identifiers
- CAS
14271-73-9- PubChem CID
- 641326
- DTXSID
DTXSID30348886- EC Number
- 654-754-6
- Nikkaji
- J593.799J
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Melting point
- 50 · 50-51 °C
- Boiling point
- 222 · 222-224 °C
- Density
- 1.111 · 1.111±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311+H331
- Precautionary statements
- 261 · P261-P280-P301+P310-P311
- HS Code
- 2926907090 · 2926907090
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2926907090
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301+H311+H331
- Precautionary statements
- P261-P280-P301+P310-P311
Chemistry & industry
Applications
Uses4-Methylbenzoyl cyanide is used as a reactant in the synthesis of a muscarinic acetylcholine receptor (mAChR) modulator.
Suppliers7 total
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
上海智乾生物科技有限公司[email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
陕西缔都医药有限责任公司81148925 17391631969 · [email protected]
南京迪斯卡瑞医药科技有限公司18651673534 18651673534 · [email protected]
Related reactions
12 records
Compound notes
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