3,5-Bis(trifluoromethyl)benzenesulphonyl chloride

HCID 520945

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Basic information

CAS: 39234-86-1
Standard SMILES: O=S(=O)(Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BTRCVKADYDVSLI-UHFFFAOYSA-N
Molecular formula: C8H3ClF6O2S
Average molar mass: 312.62 g/mol
Monoisotopic mass: 311.94464734

Names & identifiers

Preferred name: 3,5-Bis(trifluoromethyl)benzenesulphonyl chloride
IUPAC: 3,5-bis(trifluoromethyl)benzenesulfonyl chloride
English name: 3,5-Bis(trifluoromethyl)benzenesulfonyl chloride
Molecular formula: C8H3ClF6O2S
Molecular weight: 312.62

Names & synonyms

39234-86-13,5-Bis(trifluoromethyl)benzenesulfonyl chloride3,5-Bis(trifluoromethyl)benzenesulphonyl chlorideBenzenesulfonyl chloride, 3,5-bis(trifluoromethyl)-YWQ46C98REEINECS 254-371-0DTXSID001924943,5-di(trifluoromethyl)benzenesulfonyl chlorideRefChem:486551DTXCID10114985254-371-03,5-Bis(Trifluoromethyl)Benzene-1-Sulfonyl Chloride

Show more names

BIS(TRIFLUOROMETHYL)BENZENESULFONYL CHLORIDE3,5-BIBUTTPARK 145\11-953,5-BIS(TRIFLUOROMETHYL)BENZENESULFONYL3,5-bis(trimethyl)benzenesulfonyl chloride3,5-BS(TRIFLUOROMETHYL)BENZENESULFONYL CHLOR3,5-DI(TRIFLUOROMETHYL)BENZENE SULPHONYL CHLORIDE

MFCD000147253,5-Di(trifluoromethyl)benzene sulfonyl chlorideUNII-YWQ46C98RE3,5-bis(trifluoromethyl)phenylsulfonyl chlorideSCHEMBL677423,5-Bis(trifluoromethyl)benzene-1-sulfonylchloride3,5-BIS(TRIFLUOROMETHYL)BENZENESULFONYLCHLORIDECK1141

Database identifiers

CAS: 39234-86-1
PubChem CID: 520945
DTXSID: DTXSID00192494
UNII: YWQ46C98RE
EC Number: 254-371-0
Nikkaji: J261.346H

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 42.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 1
Heavy atoms: 18
Formal charge: 0
Complexity: 373

Physicochemical properties

Melting point: 34 · 34-38 °C(lit.)
Boiling point: 70 °C · 70°C 2mm
Density: 1.618 · 1.618±0.06 g/cm3(Predicted)
Flash point: 228 °F · 228 °F
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: soluble in Toluene
form: powder to lump
color: White to Orange to Green
Sensitive: Hygroscopic
BRN: 3621218 · 3621218
InChI: InChI=1S/C8H3ClF6O2S/c9-18(16,17)6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-3H
InChIKey: BTRCVKADYDVSLI-UHFFFAOYSA-N
SMILES: C1(S(Cl)(=O)=O)=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
CAS DataBase Reference: 39234 · 39234-86-1(CAS DataBase Reference)
FDA UNII: 46 C98RE · YWQ46C98RE
NIST Chemistry Reference: 3 · 3,5-Bis(trifluoromethyl)benzenesulfonyl chloride(39234-86-1)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P305+P351+P338-P310
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36-36/37/39-45
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
Hazard Note: Corrosive/Hygroscopic
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29049090 · 29049090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B
Limited Quantities: 1 Kg · 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 4 notifications to the ECHA C&L Inventory.

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
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive/Hygroscopic
safety_code: 26-36-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Limited Quantities: 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P280-P305+P351+P338-P310