Basic information
- Standard SMILES
COC(=O)c1ccc(N=C=O)c(Cl)c1- InChIKey
GSLGNYYVZHIKJF-UHFFFAOYSA-N- Molecular formula
- C9H6ClNO3
- Average molar mass
- 211.6 g/mol
Names & identifiers
- Preferred name
- 3-Chloro-4-isocyanato-benzoic acid methyl ester
- IUPAC
- methyl 3-chloro-4-isocyanatobenzoate
Names & synonyms
SCHEMBL1093397GSLGNYYVZHIKJF-UHFFFAOYSA-N3-Chloro-4-isocyanato-benzoic acid methyl ester
Database identifiers
- PubChem CID
- 86640262
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 55.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 263
Related reactions
19 records
Compound notes
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