Basic information
- CAS
28122-84-1- Standard SMILES
Cc1ccc(SC(=O)c2ccc([N+](=O)[O-])cc2)cc1- InChIKey
LMFTVBRXQOQHQC-UHFFFAOYSA-N- Molecular formula
- C14H11NO3S
- Average molar mass
- 273.31 g/mol
- Monoisotopic mass
- 273.04596439
Names & identifiers
- Preferred name
- Benzoic acid, p-nitrothio-, S-(p-tolyl) ester
- IUPAC
- S-(4-methylphenyl) 4-nitrobenzenecarbothioate
- English name
- 4-Nitrothiobenzoic acid S-p-tolyl ester
- Molecular formula
- C14H11NO3S
- Molecular weight
- 273.31
Names & synonyms
S-(p-Tolyl) p-nitrothiobenzoate28122-84-1BRN 2507646BENZOIC ACID, p-NITROTHIO-, S-(p-TOLYL) ESTERDTXSID50182401S-(p-Tolyl) 4-nitrothiolbenzoate4-09-00-01399 (Beilstein Handbook Reference)RefChem:566153DTXCID20104892653-086-2S-(4-Methylphenyl) 4-nitrobenzenecarbothioate4-Nitrothiobenzoic acid S-p-tolyl ester
Show more names
S-p-tolyl 4-nitrobenzothioateS-(4-Methylphenyl)=4-nitrobenzenecarbothioate4-(Nitro)thiobenzoic acid S-(4-methylphenyl) ester
Benzoic acid, p-nitrothio-, S-p-tolyl esterSCHEMBL31054333LMFTVBRXQOQHQC-UHFFFAOYSA-NBenzenecarbothioic acid, 4-nitro-, S-(4-methylphenyl) esterAKOS024333282p-Nitrothiobenzoic acid S-p-tolyl ester4-Nitro-thiobenzoic acid S-p-tolyl esterS-(4-Methylphenyl) 4-nitrobenzenecarbothioate #
Database identifiers
- CAS
28122-84-1- PubChem CID
- 34166
- DTXSID
DTXSID50182401- EC Number
- 653-086-2
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 88.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 326
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 102 · 102-104 °C(Solv: methanol (67-56-1))
- Boiling point
- 427.2 · 427.2±45.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 400 · H400
- Precautionary statements
- 273 · P273-P391-P501
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
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Hazard statements
- H400
- Precautionary statements
- P273-P391-P501
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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