Basic information
- CAS
6948-58-9- Standard SMILES
COc1ccc(C(C#N)OC(=O)c2ccccc2)cc1- InChIKey
UZTVZFUYUHGEIA-UHFFFAOYSA-N- Molecular formula
- C16H13NO3
- Average molar mass
- 267.28 g/mol
- Monoisotopic mass
- 267.08954328
Names & identifiers
- Preferred name
- Benzeneacetonitrile, alpha-(benzoyloxy)-4-methoxy-
- IUPAC
- [cyano-(4-methoxyphenyl)methyl] benzoate
- English name
- α-(Benzoyloxy)-4-methoxybenzeneacetonitrile
- Molecular formula
- C16H13NO3
- Molecular weight
- 267.27932
Names & synonyms
Benzeneacetonitrile, .alpha.-(benzoyloxy)-4-methoxy-NSC55790Mandelonitrile, p-methoxy-, benzoate (ester)NCIOpen2_0020766948-58-9UZTVZFUYUHGEIA-UHFFFAOYSA-NNSC-55790AKOS024325709Cyano(4-methoxyphenyl)methyl benzoate #BENZOIC ACID CYANO-(4-METHOXY-PHENYL)-METHYL ESTERα-(Benzoyloxy)-4-methoxybenzeneacetonitrileα-(Benzoyloxy)-4-methoxybenzeneacetonitrile
Database identifiers
- CAS
6948-58-9- PubChem CID
- 244693
- EC Number
- 141-732-1
- Nikkaji
- J112.380G
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 59.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 359
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Suppliers1 total
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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