CAS 455-84-5 4-Fluoro-3-methylbenzoyl chloride (HCID 2774589)

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Basic information

CAS: 455-84-5
Standard SMILES: Cc1cc(C(=O)Cl)ccc1F
InChIKey: FMFLKTDRPXYUGP-UHFFFAOYSA-N
Molecular formula: C8H6ClFO
Average molar mass: 172.58 g/mol
Monoisotopic mass: 172.00912071

Names & identifiers

Preferred name: 4-Fluoro-3-methylbenzoyl chloride
IUPAC: 4-fluoro-3-methylbenzoyl chloride
English name: 4-Fluoro-3-methylbenzoyl chloride
Molecular formula: C8H6ClFO
Molecular weight: 172.58

Names & synonyms

4-Fluoro-3-methylbenzoyl chloride455-84-5DTXSID10379113RefChem:292823DTXCID20330139626-487-54-FLUORO-M-TOLUOYL CHLORIDE4-fluoro-3-methylbenzoylchloride4-Fluoro-3-Methyl-Benzoyl ChlorideMFCD01631426Benzoyl chloride, 4-fluoro-3-methyl-AKOS009157948

Show more names

SKL11954-Fluoro-3-methylbenzoyl5-(Chlorocarbonyl)-2-fluorotoluene4-Fluoro-3-methylbenzoylchloride98%4-Fluoro-3-methylbenzoyl chloride 98%4-Fluoro-3-methylbenzoyl chloride, 97+%

4-FLUORO-3-methyl BENZOYL CHLORIDEF11163-Methyl-4-fluorobenzoyl Chloride;AM615414 - Fluoro - 3 - methylbenzoyl chlorideFT-0618484SCHEMBL193625FMFLKTDRPXYUGP-UHFFFAOYSA-N

Database identifiers

CAS: 455-84-5
PubChem CID: 2774589
DTXSID: DTXSID10379113
EC Number: 626-487-5

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 160

Physicochemical properties

Boiling point: 129 · 129-133 °C17 mm Hg(lit.)
Density: 1.215 g/mL · 1.215 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.5320(lit.)
Flash point: 208 °F · 208 °F
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), DMSO (Sparingly)
form: Oil
color: Colourless
Specific Gravity: 1.215 · 1.215
Sensitive: Moisture Sensitive
BRN: 1936532 · 1936532
Stability: Moisture Sensitive
InChI: 1S/C8H6ClFO/c1-5-4-6(8(9)11)2-3-7(5)10/h2-4H,1H3
InChIKey: FMFLKTDRPXYUGP-UHFFFAOYSA-N
SMILES: Cc1cc(ccc1F)C(Cl)=O
CAS DataBase Reference: 455 · 455-84-5(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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.