4-Nitrobenzene-1-carbothioamide
Basic information
- CAS
26060-30-0- Standard SMILES
NC(=S)c1ccc([N+](=O)[O-])cc1- InChIKey
MDBQPBMIZPCKAJ-UHFFFAOYSA-N- Molecular formula
- C7H6N2O2S
- Average molar mass
- 182.2 g/mol
- Monoisotopic mass
- 182.01499861
Names & identifiers
- Preferred name
- 4-Nitrobenzene-1-carbothioamide
- IUPAC
- 4-nitrobenzenecarbothioamide
- English name
- 4-Nitro-thiobenzamide
- Molecular formula
- C7H6N2O2S
- Molecular weight
- 182.2
Names & synonyms
4-nitrobenzene-1-carbothioamideRefChem:525921678-849-74-Nitrobenzothioamide26060-30-04-NITRO-THIOBENZAMIDE4-nitrobenzenecarbothioamide4-NitrothiobenzamideBenzenecarbothioamide, 4-nitro-34496-30-5MFCD06150000p-Nitrothiobenzamide
Show more names
Benzenecarbothioamide,4-nitro-4-Nitro-thiobenzamid4-nitro-benzenecarbothioamide4-nitrobenzene-carbothioamideSCHEMBL874833DTXSID50388209MDBQPBMIZPCKAJ-UHFFFAOYSA-N4-nitrobenzenecarboximidothioic acid
Database identifiers
- CAS
26060-30-0- PubChem CID
- 3000564
- DTXSID
DTXSID50388209- EC Number
- 678-849-7
- Nikkaji
- J1.518.018H
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 194
Experimental & physicochemical properties
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP1.75
Physicochemical properties
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 h-P305+P351+P338 · P280h-P305+P351+P338
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 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (83.3%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280h-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
6 records
Compound notes
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