2,3-Dimethylbenzoyl chloride

HCID 2800899

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Basic information

CAS: 21900-46-9
Standard SMILES: Cc1cccc(C(=O)Cl)c1C
InChIKey: WFNKMVDATNLZBX-UHFFFAOYSA-N
Molecular formula: C9H9ClO
Average molar mass: 168.62 g/mol
Monoisotopic mass: 168.03419259

Names & identifiers

Preferred name: 2,3-Dimethylbenzoyl chloride
IUPAC: 2,3-dimethylbenzoyl chloride
English name: 2,3-Dimethylbenzene-1-carbonyl chloride
Molecular formula: C9H9ClO
Molecular weight: 168.62

Names & synonyms

2,3-dimethylbenzoyl chloride21900-46-9DTXSID701347600RefChem:1059472DTXCID8017763352,3-DIMETHYLBENZENE-1-CARBONYL CHLORIDEBenzoyl chloride, dimethyl-MFCD00045217xylic acid chloride2,3-DiMethyl-Benzoyl Chloride2,3-dimethylbenzoylchloride2,3 dimethylbenzoyl chloride

Show more names

2,3-diMethyl chlorideDexmedetomidine Impurity 47Benzoyl chloride, 2,3-dimethyl-Dimethylbenzene-1-carbonyl chlorideBenzoyl chloride, 2,3-dimethyl- (6CI,7CI,8CI,9CI)

SCHEMBL93223SBB053622AKOS0091582972,3-dimethyl-1-benzenecarbonyl chloride2,3-dimethylbenzene-1-carbonyl chloride;PS-10786DB-045725F066661

Database identifiers

CAS: 21900-46-9
PubChem CID: 2800899
DTXSID: DTXSID701347600
EC Number: 679-157-8

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: 156

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 2 °C · 2°C
Boiling point: 122 °C · 122 °C
Density: 1.136 · 1.136±0.06 g/cm3(Predicted)
refractive index: 1.555 · 1.5550
Flash point: 122 · 122-124°C
form: liquid
color: clear pale yellow
Sensitive: Moisture Sensitive
CAS DataBase Reference: 21900 · 21900-46-9(CAS DataBase Reference)
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,Xi
Risk Statements: 34 · 34-36
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3265 · 3265
Hazard Note: Corrosive
HazardClass: 8 · 8
PackingGroup: II
HS Code: 2916399090 · 2916399090

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 4 reports by companies from 1 notifications to the ECHA C&L Inventory.

Safety data

ridadr: 3265
hs_code: 2916399090
risk_code: 34-36
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,Xi
hazard_note: Corrosive
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
Hazard statements: H314-H318
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a