Benzoyl chloride, 4-(hexyloxy)-

HCID 170235

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Basic information

CAS: 39649-71-3
Standard SMILES: CCCCCCOc1ccc(C(=O)Cl)cc1
InChIKey: DQQOONVCLQZWOY-UHFFFAOYSA-N
Molecular formula: C13H17ClO2
Average molar mass: 240.72 g/mol
Monoisotopic mass: 240.09170746

Names & identifiers

Preferred name: Benzoyl chloride, 4-(hexyloxy)-
IUPAC: 4-hexoxybenzoyl chloride
English name: 4-N-HEXYLOXYBENZOYL CHLORIDE
Molecular formula: C13H17ClO2
Molecular weight: 240.73

Names & synonyms

39649-71-34-(Hexyloxy)benzoyl chloride4-n-Hexyloxybenzoyl chloride4-Hexyloxybenzoyl chlorideBenzoyl chloride, 4-(hexyloxy)-EINECS 254-561-3DTXSID6068193RefChem:566459DTXCID3039666254-561-34-hexoxybenzoyl chloridep-Hexyloxybenzoyl chloride

Show more names

4-HeLABOTEST-BB LT001590324-(hexyloxy)-benzoylchloridP-(HEXYLOXY)BENZOYL CHLORIDE4-Hexyloxybenzoyl chloride,98%4-n-Hexyloxybenzoylchloride,98%

MFCD00000690844TDH4A8P4-(Hexyloxy)benzoylchloride4-hexyloxy-benzoyl chlorideUNII-844TDH4A8P4-hexyloxybenzoic acid chlorideSCHEMBL1022325SBB057135

Database identifiers

CAS: 39649-71-3
PubChem CID: 170235
DTXSID: DTXSID6068193
UNII: 844TDH4A8P
EC Number: 254-561-3
Nikkaji: J28.745H

Properties

Computed structural properties

XLogP: 4.9
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 7
Heavy atoms: 16
Formal charge: 0
Complexity: 198

Physicochemical properties

Boiling point: 213 · 213-214 °C30 mm Hg(lit.)
Density: 1.081 g/mL · 1.081 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.5383(lit.)
Flash point: 230 °F · >230 °F
Specific Gravity: 1.081 · 1.081
Sensitive: Moisture Sensitive
BRN: 2210619 · 2210619
CAS DataBase Reference: 39649 · 39649-71-3(CAS DataBase Reference)
FDA UNII: 844 TDH4A8P · 844TDH4A8P
EPA Substance Registry System: 4 · Benzoyl chloride, 4-(hexyloxy)- (39649-71-3)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Hazard Codes: C
Risk Statements: 34 · 34-36/37
Safety Statements: 26 · 26-27-28-36/37/39-45
RIDADR: 3265 · UN 3265 8/PG 2
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29189990 · 29189990

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 43 reports by companies from 2 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

wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
hs_code: 29189990
risk_code: 34-36/37
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-27-28-36/37/39-45
hazard_class: 8
packing_group: II
Hazard statements: H314-H318
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a