Basic information
- CAS
16913-63-6- Standard SMILES
CN(C)C(=S)Sc1ccc([N+](=O)[O-])cc1- InChIKey
BSPPFEBCCBLHGW-UHFFFAOYSA-N- Molecular formula
- C9H10N2O2S2
- Average molar mass
- 242.3 g/mol
- Monoisotopic mass
- 242.01836991
Names & identifiers
- Preferred name
- 4-Nitrophenyl dimethyldithiocarbamate
- IUPAC
- (4-nitrophenyl) N,N-dimethylcarbamodithioate
- English name
- 4-nitrophenyl dimethyldithiocarbamate
- Molecular formula
- C9H10N2O2S2
- Molecular weight
- 242.32
Names & synonyms
4-Nitrophenyl dimethyldithiocarbamate16913-63-6NSC-127879Carbamic acid, dimethyldithio-, p-nitrophenyl ester4-nitrophenyl dimethylcarbamodithioate(4-nitrophenyl) N,N-dimethylcarbamodithioateEINECS 240-962-0NSC127879VJX38Q6JTUNIOSH/FA0825000DTXSID30168662BSPPFEBCCBLHGW-UHFFFAOYSA-N
Show more names
N,N-Dimethyldithiocarbamic acid 4-nitrophenyl esterCarbamodithioic acid, dimethyl-, 4-nitrophenyl ester (9CI)
p-Nitrophenyl dimethyldithiocarbamateNSC 127879TL-1054FA08250000NS00025550Carbamodithioic acid, dimethyl-, 4-nitrophenyl esterCarbamothiolthionic acid, N,N-dimethyl-, 4-nitrophenyl ester
Database identifiers
- CAS
16913-63-6- PubChem CID
- 85639
- DTXSID
DTXSID30168662- UNII
- VJX38Q6JTU
- EC Number
- 240-962-0
- Nikkaji
- J318.301G
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 245
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 369.2 · 369.2±44.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 0.66 · 0.66±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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