Basic information
- CAS
6625-35-0- Standard SMILES
COC(=O)CSc1ccc([N+](=O)[O-])cc1- InChIKey
QYSYXPHEBMMRHB-UHFFFAOYSA-N- Molecular formula
- C9H9NO4S
- Average molar mass
- 227.24 g/mol
- Monoisotopic mass
- 227.02522894
Names & identifiers
- Preferred name
- (4-Nitrophenyl)thio acetic acid methyl ester
- IUPAC
- methyl 2-(4-nitrophenyl)sulfanylacetate
- English name
- Acetic acid,2-[(4-nitrophenyl)thio]-, methyl ester
- Molecular formula
- C9H9NO4S
- Molecular weight
- 227.23706
Names & synonyms
6625-35-017D6ECC7LLUNII-17D6ECC7LL(4-Nitrophenyl)thio acetic acid methyl estermethyl 2-(4-nitrophenylthio)acetateNSC 52409NSC-52409ACETIC ACID, ((4-NITROPHENYL)THIO)-, METHYL ESTERACETIC ACID, ((P-NITROPHENYL)THIO)-, METHYL ESTERACETIC ACID, 2-((4-NITROPHENYL)THIO)-, METHYL ESTERRefChem:196502methyl 2-[(4-nitrophenyl)sulfanyl]acetate
Show more names
(4-NITRO-PHENYLSULFANYL)-ACETIC ACID METHYL ESTERAcetic acid,2-[(4-nitrophenyl)thio]-, methyl ester
Methyl 2-((4-nitrophenyl)thio)acetatemethyl ({4-nitrophenyl}sulfanyl)acetateMethyl [(4-nitrophenyl)sulfanyl]acetatemethyl 2-(4-nitrophenyl)sulfanylacetateNSC52409methyl 2-(4-nitrophenylsulfanyl)acetateSCHEMBL5288477DTXSID10984761
Database identifiers
- CAS
6625-35-0- PubChem CID
- 243147
- DTXSID
DTXSID10984761- UNII
- 17D6ECC7LL
- EC Number
- 158-642-3
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 97.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 233
Experimental & physicochemical properties
LogP2.29
Physicochemical properties
- FDA UNII
- 17 D6ECC7LL · 17D6ECC7LL
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Suppliers3 total
A.J Chemicals[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
COMBI-BLOCKS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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