Basic information
- CAS
3406-75-5- Standard SMILES
O=C(O)CSc1ccc([N+](=O)[O-])cc1- InChIKey
AMSJBNMFXXARTQ-UHFFFAOYSA-N- Molecular formula
- C8H7NO4S
- Average molar mass
- 213.21 g/mol
- Monoisotopic mass
- 213.00957888
Names & identifiers
- Preferred name
- 2-(4-Nitrophenylthio)acetic acid
- IUPAC
- 2-(4-nitrophenyl)sulfanylacetic acid
- English name
- 2-[(4-Nitrophenyl)sulfanyl]acetic acid
- Molecular formula
- C8H7NO4S
- Molecular weight
- 213.21
Names & synonyms
2-(4-Nitrophenylthio)acetic acidRefChem:458251636-467-83406-75-52-[(4-nitrophenyl)sulfanyl]acetic acid2-((4-Nitrophenyl)thio)acetic acid[(4-nitrophenyl)sulfanyl]acetic acid2-(4-nitrophenyl)sulfanylacetic acid2-[(4-Nitrophenyl)thio]acetic acidMFCD00024709[(4-Nitrophenyl)sulphanyl]acetic acid({4-nitrophenyl}sulfanyl)acetic acid
Show more names
Acetic acid, [ (4-nitrophenyl)thio]-[(4-Nitrophenyl)thio]acetic acid, 2-[(4-Nitrophenyl)sulphanyl]ethanoic acid[(4-Nitrophenyl)sulphanyl]acetic acid, [(4-Nitrophenyl)mercapto]acetic acid
NSC51445Acetic acid, [(4-nitrophenyl)thio]-Acetic acid,2-[(4-nitrophenyl)thio]-2-[(4-Nitrophenyl)sulphanyl]acetic acidSCHEMBL877985DTXSID70275642AMSJBNMFXXARTQ-UHFFFAOYSA-Np-nitro-S-phenylmercaptoacetic acid
Database identifiers
- CAS
3406-75-5- PubChem CID
- 59547
- DTXSID
DTXSID70275642
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 220
Physicochemical properties
- Melting point
- 155 · 155-157
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P271-P280
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- HS Code
- 2916399090 · 2916399090
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]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 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 (100%)
Safety data
- hs_code
- 2916399090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers18 total
河北贝克曼生物科技有限公司15961617865 15961617865 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
山东李比希生物医药科技有限公司17866677155 · [email protected]
菏泽博纳医药科技有限公司15865805009 · [email protected]
南京芊亿达新材料科技有限公司15384069853 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海麦克林生化科技股份有限公司50706066 15221275939 · [email protected]
常州合晶化工有限公司85528066 13775048983 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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