Basic information
- CAS
837-95-6- Standard SMILES
O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)Cl- InChIKey
KXEMVGQZZLRLBE-UHFFFAOYSA-N- Molecular formula
- C7H3ClF3NO4S
- Average molar mass
- 289.62 g/mol
- Monoisotopic mass
- 288.94234092
Names & identifiers
- Preferred name
- 2-Nitro-4-(trifluoromethyl)benzene-1-sulfonyl chloride
- IUPAC
- 2-nitro-4-(trifluoromethyl)benzenesulfonyl chloride
- English name
- 2-Nitro-4-(trifluoromethyl)benzenesulfonyl chloride
- Molecular formula
- C7H3ClF3NO4S
- Molecular weight
- 289.62
Names & synonyms
2-Nitro-4-(trifluoromethyl)benzene-1-sulfonyl chlorideRefChem:477153625-901-1837-95-62-Nitro-4-(trifluoromethyl)benzenesulfonyl chlorideMFCD000134562-nitro-4-(trifluoromethyl)benzenesulfonylchloride2-nitro-4-(trifluoromethyl)benzenesulphonyl chloride2-nitro-4-trifluoromethylbenzenesulfonyl chlorideSCHEMBL2004631DTXSID90379691CK2491
Show more names
2-nitro-4-(trifluoromethyl)benzene-sulfonylchlorBenzenesulfonyl chloride, 2-nitro-4-(trifluoromethyl)-2-Nitro-4-(trifluoromethyl)benzenesulphonylchloride98%2-Nitro-4-(trifluoromethyl)benzenesulphonyl chloride 98%4-(Chlorosulphonyl)-3-nitrobenzotrifluoride, 2-(Chlorosulphonyl)-5-(trifluoromethyl)nitrobenzene
AKOS000145354PS-108142-Nitro-4-(trifluoromethyl)benzenesulfonyl4-(Chlorosulfonyl)-3-nitrobenzotrifluorideDB-056743CS-01571262-nitro-4-trifluromethylbenzenesulfonylchlorideEN300-216842
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 88.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 399
Physicochemical properties
- Melting point
- 42 · 42-44 °C (lit.)
- Boiling point
- 325.1 · 325.1±42.0 °C(Predicted)
- Density
- 1.689 · 1.689±0.06 g/cm3(Predicted)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Inert atmosphere,Room Temperature
- form
- powder
- color
- Off-white
- Sensitive
- Lachrymatory
- BRN
- 2663805 · 2663805
- InChI
- 1S/C7H3ClF3NO4S/c8-17(15,16)6-2-1-4(7(9,10)11)3-5(6)12(13)14/h1-3H
- InChIKey
- KXEMVGQZZLRLBE-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1cc(ccc1S(Cl)(=O)=O)C(F)(F)F
- CAS DataBase Reference
- 837 · 837-95-6(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
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
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29049090
- risk_code
- 34-36/37
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C,Xi
- hazard_note
- Corrosive/Lachrymatory
- safety_code
- 26-27-28-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- target organs
- Respiratory system
Chemistry & industry
Applications
Uses2-Nitro-4-(trifluoromethyl)benzenesulfonyl chloride may be used in chemical synthesis.
Upstream & downstream products
Upstream raw materials
Suppliers46 total
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
Related reactions
18 records
Compound notes
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