CAS 94108-56-2 p-(Trifluoromethoxy)benzenesulphonyl chloride (HCID 523102)

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Basic information

CAS: 94108-56-2
Standard SMILES: O=S(=O)(Cl)c1ccc(OC(F)(F)F)cc1
InChIKey: UHCDBMIOLNKDHG-UHFFFAOYSA-N
Molecular formula: C7H4ClF3O3S
Average molar mass: 260.62 g/mol
Monoisotopic mass: 259.95217733

Names & identifiers

Preferred name: p-(Trifluoromethoxy)benzenesulphonyl chloride
IUPAC: 4-(trifluoromethoxy)benzenesulfonyl chloride
English name: 4-(Trifluoromethoxy)benzenesulfonyl chloride
Molecular formula: C7H4ClF3O3S
Molecular weight: 260.62

Names & synonyms

4-(Trifluoromethoxy)benzenesulfonyl chloride4-(trifluoromethoxy)benzene-1-sulfonyl chlorideBenzenesulfonyl chloride, 4-(trifluoromethoxy)-p-(Trifluoromethoxy)benzenesulphonyl chlorideEPX2F6S77T4-(Trifluoromethoxy)phenylsulfonyl chlorideEINECS 302-397-9DTXSID00240580RefChem:169270DTXCID30163071302-397-994108-56-2

Show more names

BUTTPARK 21\07-19uoromethoxy)benzenesuL4-TRIFLUOROMETHOXYPHENYL-SULFONYLCHLORIDE4-(Trifluoromethoxy)benzensulphonyl chloridep-(Trifluoromethoxy)benzenesulfonyl Chloride

4-(Trifluoromethoxy)benzenesulphonyl chlorideMFCD000424084-Trifluoromethoxyphenylsulfonyl chloride4-(trifluoromethoxy)benzensulfonylchloride4-trifluoromethoxy-benzenesulfonylchlorideUNII-EPX2F6S77TSCHEMBL65853ALBB-008912

Database identifiers

CAS: 94108-56-2
PubChem CID: 523102
DTXSID

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 300

Physicochemical properties

Boiling point: 120 · 120-122 °C (15 mmHg)
Density: 1.536 g/mL · 1.536 g/mL at 25 °C (lit.)
vapor pressure: 0.23 psi · 0.23 psi ( 20 °C)
refractive index: 20 · n20/D 1.479(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
form: clear liquid
color: Colorless to Light orange to Yellow
Specific Gravity: 1.536 · 1.536
Sensitive: Moisture Sensitive
BRN: 7641524 · 7641524
InChI: 1S/C7H4ClF3O3S/c8-15(12,13)6-3-1-5(2-4-6)14-7(9,10)11/h1-4H
InChIKey: UHCDBMIOLNKDHG-UHFFFAOYSA-N
SMILES: FC(F)(F)Oc1ccc(cc1)S(Cl)(=O)=O
CAS DataBase Reference: 94108 · 94108-56-2(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 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: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 29093090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive/Moisture Sensitive
safety_code: 26-36/37/39-45-39-37-36
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)