CAS 176225-08-4 2-Bromo-5-(trifluoromethyl)benzene-1-sulfonyl chloride (HCID 2778613)

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Basic information

CAS: 176225-08-4
Standard SMILES: O=S(=O)(Cl)c1cc(C(F)(F)F)ccc1Br
InChIKey: CBIFOAHDKKGDAC-UHFFFAOYSA-N
Molecular formula: C7H3BrClF3O2S
Average molar mass: 323.52 g/mol
Monoisotopic mass: 321.86777478

Names & identifiers

Preferred name: 2-Bromo-5-(trifluoromethyl)benzene-1-sulfonyl chloride
IUPAC: 2-bromo-5-(trifluoromethyl)benzenesulfonyl chloride
English name: 2-Bromo-5-(trifluoromethyl)benzenesulfonyl chloride
Molecular formula: C7H3BrClF3O2S
Molecular weight: 323.51

Names & synonyms

2-bromo-5-(trifluoromethyl)benzene-1-sulfonyl chlorideRefChem:466749624-913-4176225-08-42-Bromo-5-(trifluoromethyl)benzenesulfonyl chlorideMFCD030943952-bromo-5-(trifluoromethyl)benzenesulfonylchloride2-Bromo-5-(Trifluoromethyl)Benzenesulphonyl ChlorideBenzenesulfonyl chloride, 2-bromo-5-(trifluoromethyl)-SCHEMBL310121EN300-896902-Bromo-5-trifluoromethyl-benzenesulfonyl chloride

Show more names

2-BROMO-5-(TRIFLUOROMETHYL)BENZENESULFO&4-Bromo-3-(chlorosulphonyl)benzotrifluoride2-BRMO-5-(TRIFLUOROMETHYL)BENZENESULFONYL C2-BROMO-5-(TRIFLUOROMETHYL)BENZENESULPHONYL CHLORIDE 97%4-Bromo-3-(chlorosulphonyl)benzotrifluoride, 4-Bromo-3-(chlorosulphonyl)-alpha,alpha,alpha-trifluorotoluene

2-bromo-5-(trifluoromethyl)benzene sulfonyl chlorideAMY29662-bromo-5-(trifluorA812161SCHEMBL30214735DTXSID90381032AKOS009145587SY063871

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 42.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 324

Physicochemical properties

Boiling point: 230 · 230-231 °C (lit.)
Density: 1.854 g/mL · 1.854 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D >1.5290(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: fused / liquid solid
color: Pale lemon
Sensitive: Moisture Sensitive
InChI: 1S/C7H3BrClF3O2S/c8-5-2-1-4(7(10,11)12)3-6(5)15(9,13)14/h1-3H
InChIKey: CBIFOAHDKKGDAC-UHFFFAOYSA-N
SMILES: FC(F)(F)c1ccc(Br)c(c1)S(Cl)(=O)=O
CAS DataBase Reference: 176225 · 176225-08-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger

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 46 reports by companies from 4 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 1760 8/PG 3
hs_code: 29049090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,Xi
hazard_note: Irritant
safety_code: 26-27-36/37/39-45-20
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)