Basic information
- CAS
26798-33-4- Standard SMILES
O=[N+]([O-])c1ccc(CS)cc1- InChIKey
ACFHLWCEZHYYKX-UHFFFAOYSA-N- Molecular formula
- C7H7NO2S
- Average molar mass
- 169.2 g/mol
- Monoisotopic mass
- 169.01974946
Names & identifiers
- Preferred name
- 4-Nitrobenzyl mercaptan
- IUPAC
- (4-nitrophenyl)methanethiol
- English name
- 4-nitrobenzyl mercaptan
- Molecular formula
- C7H7NO2S
- Molecular weight
- 169.2
Names & synonyms
26798-33-44-Nitrobenzyl mercaptanBenzenemethanethiol, 4-nitro-RefChem:100054(4-nitrophenyl)methanethiol4-Nitrobenzyl thiol4-NitrobenzenemethanethiolBenzenemethanethiol,4-nitro-MFCD000247854-nitrobenzylmercaptan(4-Nitrobenzyl)mercaptan4-Nitrobenzylthiol
Show more names
(4-Nitrobenzyl)mercaptan 95%
Nitrobenzylmercaptan4NMp-nitrobenzylmercaptan2vo44-Nitrophenyl MethanethiolSCHEMBL971348SCHEMBL971349(4-Nitrobenzyl)mercaptan, 95%
Database identifiers
- CAS
26798-33-4- PubChem CID
- 193619
- DTXSID
DTXSID40949606- EC Number
- 694-349-1
- Nikkaji
- J762.528F
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 46.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Melting point
- 52 · 52-56°C
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- form
- low-melting solid
- Appearance
- Off-white to pink Solid
- InChI
- 1S/C7H7NO2S/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2
- InChIKey
- ACFHLWCEZHYYKX-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccc(CS)cc1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317
- Precautionary statements
- 280 · P280
- Hazard Codes
- Xi
- Risk Statements
- 43 · 43
- Safety Statements
- 36 · 36/37
- RIDADR
- 3334 · UN 3334
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
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 3334
- risk_code
- 43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 36/37
- Storage Class
- 12 - Non Combustible Liquids
- Hazard statements
- H317
- Hazard Classifications
- Skin Sens. 1
- Precautionary statements
- P280
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers22 total
郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
石家庄衍晟生物科技有限公司18332018567; 18332018567 · [email protected]
河北贝克曼生物科技有限公司15961617865 15961617865 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
南京芊亿达新材料科技有限公司15384069853
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
山东领海生物科技有限公司
Related reactions
16 records
Compound notes
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