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Basic information
- CAS
402-55-1- Standard SMILES
O=C(Cl)c1ccc(S(=O)(=O)F)cc1- InChIKey
JMTAYFNTRRLWQG-UHFFFAOYSA-N- Molecular formula
- C7H4ClFO3S
- Average molar mass
- 222.62 g/mol
- Monoisotopic mass
- 221.955371
Names & identifiers
- Preferred name
- 4-(Fluorosulfonyl)benzoyl chloride
- IUPAC
- 4-fluorosulfonylbenzoyl chloride
- English name
- 4-(Fluorosulfonyl)benzoyl chloride
- Molecular formula
- C7H4ClFO3S
- Molecular weight
- 222.62
Names & synonyms
4-(Fluorosulfonyl)benzoyl chloride402-55-1C2CX4GK6KH4-(Fluorosulphonyl)benzoyl chlorideDTXSID90193197Benzoyl chloride, 4-(fluorosulfonyl)-NSC 137835NSC-137835P-(FLUOROSULFONYL)BENZOYL CHLORIDEBENZOYL CHLORIDE, P-(FLUOROSULFONYL)-RefChem:97457DTXCID00115688
Show more names
4-(Fluorosulfonyl)benzoic acid chloride4-(FLUOROSULFONYL)BENZOYL CHLORIDE, TECH ., 90%4-(Fluorosulfonyl)benzoyl chloride technical grade, 90%
4-fluorosulfonylbenzoyl chloride4-(fluorosulfonyl)-Benzoyl chloride4-(Fluorosulfonyl)benzoylchlorideUNII-C2CX4GK6KHp-fluorosulfonylbenzoyl chlorideMFCD00007419AKOS005422624EINECS 206-949-9
Database identifiers
- CAS
402-55-1- PubChem CID
- 97628
- DTXSID
DTXSID90193197- UNII
- C2CX4GK6KH
- EC Number
- 206-949-9
- Nikkaji
- J213.655D
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 59.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 287
Physicochemical properties
- Melting point
- 46 · 46-48 °C (lit.)
- Boiling point
- 96 · 96-97 °C/0.7 mmHg (lit.)
- Density
- 1.5278 · 1.5278 (estimate)
- Stability
- Stable, but hydrolyzes in water to generate acidic gas which can react with metals (and thereby generate flammable hydrogen gas). Incompatible with water, alcohols, strong bases, oxidizing agents.
- InChI
- 1S/C7H4ClFO3S/c8-7(10)5-1-3-6(4-2-5)13(9,11)12/h1-4H
- InChIKey
- JMTAYFNTRRLWQG-UHFFFAOYSA-N
- SMILES
- FS(=O)(=O)c1ccc(cc1)C(Cl)=O
- FDA UNII
- 2 CX4GK6KH · C2CX4GK6KH
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H314-H335
- Precautionary statements
- 260 · P260-P270-P280-P301+P312-P303+P361+P353-P305+P351+P338
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Corr. 1B (100%)；STOT SE 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- risk_code
- 34-36/37-22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C
- safety_code
- 26-27-28-36/37/39-45
- hazard_class
Chemistry & industry
Applications
Uses4-(Fluorosulfonyl)benzoyl chloride was used as reagent in the synthesis of irreversible adenosine A1 antagonist 8-cyclopentyl-3-N-[3-((3-(4-fluorosulphonyl)benzoyl)-oxy)-propyl]-1-N-propyl-xanthine.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers16 total
陕西格列弗生物科技研究有限责任公司18409274651; 13892423764 · [email protected]
武汉布林科技有限公司3456065315 13260619011 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
Related reactions
5 records
Compound notes
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