2,6-Dimethylbenzoyl chloride

HCID 89096

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Basic information

CAS: 21900-37-8
Standard SMILES: Cc1cccc(C)c1C(=O)Cl
InChIKey: CFLAYISSADVCJH-UHFFFAOYSA-N
Molecular formula: C9H9ClO
Average molar mass: 168.62 g/mol
Monoisotopic mass: 168.03419259

Names & identifiers

Preferred name: 2,6-Dimethylbenzoyl chloride
IUPAC: 2,6-dimethylbenzoyl chloride
English name: 2,6-dimethylbenzoyl chloride
Molecular formula: C9H9ClO
Molecular weight: 168.62

Names & synonyms

2,6-Dimethylbenzoyl chloride21900-37-8Benzoyl chloride, 2,6-dimethyl-WQM56Y8NEQDTXSID20176312EINECS 244-646-3RefChem:83310DTXCID4098803244-646-3Benzoyl chloride,2,6-dimethyl-MFCD000528542,6-dimethyl-benzoyl chloride

Show more names

2,6-DIMETHYLBENZOYL CHLORIDE 95%2,6-Dimethylbenzoic acid chlorideBenzoyl chloride, 2,6-dimethyl- (6CI,7CI,8CI,9CI)Benzenesulfonylchloride,3-(1,1-dimethylethyl)-8-methoxy-

2,6-dimethylbenzoylchlorideSCHEMBL247778AKOS006275393FS-4779UNII-WQM56Y8NEQ2, 6-dimethylbenzoyl chloride2,6 dimethyl benzoyl chloride2,6-dimethyl benzoyl chloride

Database identifiers

CAS: 21900-37-8
PubChem CID: 89096
DTXSID: DTXSID20176312
UNII: WQM56Y8NEQ
EC Number: 244-646-3
Nikkaji: J225.476J

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 146

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 90 · 90-91 °C(Press: 13 Torr)
Density: 1.136 · 1.136±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: solid
InChI: 1S/C9H9ClO/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3
InChIKey: CFLAYISSADVCJH-UHFFFAOYSA-N
SMILES: Cc1cccc(C)c1C(Cl)=O
FDA UNII: 56 Y8NEQ · WQM56Y8NEQ
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501
RIDADR: 3265 · UN3265
WGK Germany: 3 · WGK 3
HazardClass: 8 · 8
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Eye Irrit. 2
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H290 (50%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P337+P317, P363, P390, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 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 CategoriesMet. Corr. 1 (50%)

Safety data

wgk: WGK 3
ridadr: UN3265
Signal word: Danger
Symbol(GHS): GHS05
hazard_class: 8
Storage Class: 11 - Combustible Solids
Hazard statements: H314-H318
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Eye Irrit. 2
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501