CAS 171243-30-4 3-Fluoro-5-(trifluoromethyl)benzoyl chloride (HCID 519364)

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Basic information

CAS: 171243-30-4
Standard SMILES: O=C(Cl)c1cc(F)cc(C(F)(F)F)c1
InChIKey: BGAKSLBTFLVNAH-UHFFFAOYSA-N
Molecular formula: C8H3ClF4O
Average molar mass: 226.55 g/mol
Monoisotopic mass: 225.98085528

Names & identifiers

Preferred name: 3-Fluoro-5-(trifluoromethyl)benzoyl chloride
IUPAC: 3-fluoro-5-(trifluoromethyl)benzoyl chloride
English name: 3-Fluoro-5-(trifluoromethyl)benzoyl chloride
Molecular formula: C8H3ClF4O
Molecular weight: 226.56

Names & synonyms

3-Fluoro-5-(trifluoromethyl)benzoyl chloride171243-30-4DTXSID60333987RefChem:93926DTXCID00285077624-911-3BGAKSLBTFLVNAH-UHFFFAOYSA-NMFCD000611573-Fluoro-5-trifluoromethylbenzoyl chloride3-fluoro-5-(trifluoromethyl)benzoylchlorideAC-10883SY048987

Show more names

SKL1233BUTTPARK 32\01-72à,à,à,5-tetrafluoro-m-toluoyl chloride3-Fluoro-5-(trifluoromethyl)benzoylChloride>3-Fluoro-5-(trifluoromethyl)benzoylchloride97%3-fluoro-5-(trifluoromethyl)benzeneformylchloroBenzoyl chloride, 3-fluoro-5-(trifluoromethyl)-3-Fluoro-5-(trifluoromethyl)benzoyl chloride 97%

3-fluoro-5-trifluoromethyl-benzoyl chloride3-Fluoro-5-(trifluoromethyl)benzoyl chloride, 95%5-fluoro-3-(trifluoromethyl)benzoyl chloridealpha,alpha,aalpha,alpha,alpha,5-Tetrafluoro-m-toluoyl ChlorideAM613733-fluoro-5-(trifluoromethyl)benzoic acid chlorideSCHEMBL679313

Database identifiers

CAS: 171243-30-4

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 228

Physicochemical properties

Boiling point: 119 °C · 119 °C (lit.)
Density: 1.482 g/mL · 1.482 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.462(lit.)
Flash point: 165 °F · 165 °F
storage temp.: Inert atmosphere,Room Temperature
form: liquid
Specific Gravity: 1.482 · 1.482
color: Clear, faint orange
Sensitive: Moisture Sensitive
BRN: 8056839 · 8056839
InChI: 1S/C8H3ClF4O/c9-7(14)4-1-5(8(11,12)13)3-6(10)2-4/h1-3H
InChIKey: BGAKSLBTFLVNAH-UHFFFAOYSA-N
SMILES: Fc1cc(cc(c1)C(F)(F)F)C(Cl)=O
CAS DataBase Reference: 171243 · 171243-30-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

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 46 reports by companies from 3 notifications to the ECHA C&L Inventory.

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: 29163990
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive
safety_code: 26-27-36/37/39-45
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)