CAS 21900-42-5 2,4-Dimethylbenzoyl chloride (HCID 140867)

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Basic information

CAS: 21900-42-5
Standard SMILES: Cc1ccc(C(=O)Cl)c(C)c1
InChIKey: JUOGRBULLOEKKQ-UHFFFAOYSA-N
Molecular formula: C9H9ClO
Average molar mass: 168.62 g/mol
Monoisotopic mass: 168.03419259

Names & identifiers

Preferred name: 2,4-Dimethylbenzoyl chloride
IUPAC: 2,4-dimethylbenzoyl chloride
English name: 2,4-Dimethylbenzoyl chloride
Molecular formula: C9H9ClO
Molecular weight: 168.62

Names & synonyms

2,4-dimethylbenzoyl chlorideRefChem:443776673-238-121900-42-52,4-Dimethylbenzoylchloride2,4-DiMethyl-Benzoyl ChlorideBenzoyl chloride, 2,4-dimethyl-MFCD007980052.4-DimethylbenzoylchloridSCHEMBL1083202,4-di-methylbenzoyl chloride2,4-dimethyl benzoyl chloride

Show more names

BUTTPARK 48\06-96Benzoyl chloride, 2,4-dimethyl- (6CI,8CI,9CI)4-(Chlorocarbonyl)-m-xylene, 4-(Chloroformyl)-m-xylene

?2,4-Dimethylbenzoyl chlDTXSID80176313JUOGRBULLOEKKQ-UHFFFAOYSA-NSBB088219AKOS0049078532,4-dimethyl-1-benzenecarbonyl chloride2,4-dimethylbenzoyl chloride, AldrichCPRPS-10785

Database identifiers

CAS: 21900-42-5
PubChem CID: 140867
DTXSID: DTXSID80176313
EC Number: 673-238-1
Nikkaji: J1.035.948A

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: 24 · 24-26℃
Boiling point: 122 °C/10mm · 122°C/10mm
Density: 1.136 · 1.136
refractive index: 1.548 · 1.5480 (estimate)
Flash point: 103 ℃ · 103℃
Sensitive: Moisture Sensitive
CAS DataBase Reference: 21900 · 21900-42-5(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

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 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. 4 (16.7%)

Safety data

ridadr: UN3265
hs_code: 2916399090
risk_code: 36
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,Xi
hazard_note: Corrosive
safety_code: 26
hazard_class: 8
packing_group: II
Hazard statements: H314-H318
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a