(4-Chloro-3-isothiocyanatophenyl)phenylmethanone

HCID 12874009

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 77594-91-3
Standard SMILES: O=C(c1ccccc1)c1ccc(Cl)c(N=C=S)c1
InChIKey: QFBXIFVVFYOCCM-UHFFFAOYSA-N
Molecular formula: C14H8ClNOS
Average molar mass: 273.74 g/mol
Monoisotopic mass: 273.0015127

Names & identifiers

Preferred name: (4-Chloro-3-isothiocyanatophenyl)phenylmethanone
IUPAC: (4-chloro-3-isothiocyanatophenyl)-phenylmethanone

Names & synonyms

(4-chloro-3-isothiocyanatophenyl)phenylmethanoneSCHEMBL11069154QFBXIFVVFYOCCM-UHFFFAOYSA-NDTXSID30123883777594-91-3(4-Chloro-3-isothiocyanatophenyl)(phenyl)methanone

Database identifiers

CAS: 77594-91-3
PubChem CID: 12874009
DTXSID: DTXSID301238837

Properties

Computed structural properties

XLogP: 5.3
Topological polar surface area: 61.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 348

Related reactions

5 records

New reaction record

HRID 443885As productuspto-grants-1981_04

HRID 689844As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1759391As productuspto-grants-1982_07

HRID 1902622As productuspto-grants-1982_12

HRID 2417909As productuspto-grants-1984_09

Compound notes

Loading…