3-Isothiocyanatophenyl 4-methylbenzoate
Basic information
- CAS
892153-07-0- Standard SMILES
Cc1ccc(C(=O)Oc2cccc(N=C=S)c2)cc1- InChIKey
JTPZGXKBBHRXAJ-UHFFFAOYSA-N- Molecular formula
- C15H11NO2S
- Average molar mass
- 269.3 g/mol
- Monoisotopic mass
- 269.05104977
Names & identifiers
- Preferred name
- 3-Isothiocyanatophenyl 4-methylbenzoate
- IUPAC
- (3-isothiocyanatophenyl) 4-methylbenzoate
Names & synonyms
AKOS0244119453-ISOTHIOCYANATOPHENYL 4-METHYLBENZOATE
Database identifiers
- CAS
892153-07-0- PubChem CID
- 4615408
- EC Number
- 131-729-3
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 70.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 357
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Compound notes
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