4-Ethylbenzoyl chloride
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Basic information
- CAS
16331-45-6- Standard SMILES
CCc1ccc(C(=O)Cl)cc1- InChIKey
AVTLLLZVYYPGFX-UHFFFAOYSA-N- Molecular formula
- C9H9ClO
- Average molar mass
- 168.62 g/mol
- Monoisotopic mass
- 168.03419259
Names & identifiers
- Preferred name
- 4-Ethylbenzoyl chloride
- IUPAC
- 4-ethylbenzoyl chloride
- English name
- 4-Ethylbenzoyl chloride
- Molecular formula
- C9H9ClO
- Molecular weight
- 168.62
Names & synonyms
4-Ethylbenzoyl chloride16331-45-6Benzoyl chloride, 4-ethyl-EINECS 240-404-6DTXSID80167564RefChem:98896DTXCID4090055240-404-6AVTLLLZVYYPGFX-UHFFFAOYSA-NInChI=1/C9H9ClO/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H4-ethylbenzoylchloridep-ethylbenzoyl chloride
Show more names
SKL13194-EthylbenzoylTIMTEC-BB SBB006540ETHYLBENZOYL CHLORIDE4-Ethylbenzoyl chloride,97%4-Ethylbenzoic acid chloride4-ETHYLBENZOYL CHLORIDE, 98+%
4-ethylbenzene-1-carbonyl chlorideMFCD000006974-ethyl benzoyl chloride4-EthYl-Benzoyl Chloride4-ethyl benzoyl choride4-Ethylbenzoyl chloride, 97%AKOS004908205AS-31045
Database identifiers
- CAS
16331-45-6- PubChem CID
- 85368
- DTXSID
DTXSID80167564- EC Number
- 240-404-6
- Nikkaji
- J202.622H
Properties
Computed structural propertiesFilling in
- XLogP
- 3.9
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 136
Experimental & physicochemical properties
SpringerMaterials PropertiesCoriolis coupling
Physicochemical properties
- Boiling point
- 235 · 235-236 °C(lit.)
- Density
- 1.147 g/mL · 1.147 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.5479(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- RT, stored under nitrogen
- form
- Liquid
- Specific Gravity
- 1.147 · 1.147
- color
- Clear light yellow to yellow
- Sensitive
- Moisture Sensitive
- BRN
- 2206041 · 2206041
- InChI
- 1S/C9H9ClO/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3
- InChIKey
- AVTLLLZVYYPGFX-UHFFFAOYSA-N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (56.1%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 98 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (56.1%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3265 8/PG 2
- hs_code
- 2916399090
- risk_code
- 34-36/37
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-27-28-36/37/39-45-25
- 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)
Chemistry & industry
Applications
Uses4-Ethylbenzoyl chloride has been used in the preparation of:N-benzoyl-4-ethylbenzamideN-(4-diethylaminobenzoyl)-2-methoxybenzenesulfonamide
UsesIntermediates of Liquid Crystals
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
75 records
Compound notes
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