CAS 21900-62-9 4-Isopropylbenzoyl chloride (HCID 2759486)

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Basic information

CAS: 21900-62-9
Standard SMILES: CC(C)c1ccc(C(=O)Cl)cc1
InChIKey: LBSYWDTVBUZMCM-UHFFFAOYSA-N
Molecular formula: C10H11ClO
Average molar mass: 182.64 g/mol
Monoisotopic mass: 182.04984265

Names & identifiers

Preferred name: 4-Isopropylbenzoyl chloride
IUPAC: 4-propan-2-ylbenzoyl chloride
English name: 4-Isopropylbenzoyl chloride
Molecular formula: C10H11ClO
Molecular weight: 182.65

Names & synonyms

4-Isopropylbenzoyl chloride21900-62-9DTXSID50374804RefChem:524333DTXCID303258344-(1-methylethyl)benzoyl chloride4-propan-2-ylbenzoyl chlorideMFCD034247034-iso-Propylbenzoyl chloride4-(1-METHYLETHYL)-BENZOYL CHLORIDEBenzoyl chloride, 4-(1-methylethyl)-4-(propan-2-yl)benzoyl chloride

Show more names

4-isopropyl-benzoyl chlorideBenzoyl chloride, 4-(1-methylethyl)- (9CI)p-isopropylbenzoyl chloride4-Isopropylbenzoylchloriderho-isopropylbenzoyl chloride4-isopropyl benzoyl chlorideSCHEMBL15054024-Isopropylbenzoylchloride,97%

Database identifiers

CAS: 21900-62-9
PubChem CID: 2759486
DTXSID: DTXSID50374804
EC Number: 673-229-2
Nikkaji: J2.438.762C

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 157

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Boiling point: 121 °C · 121 °C(Press: 10 Torr)
Density: 1.1 · 1.100±0.06 g/cm3(Predicted)
storage temp.: RT, stored under nitrogen
form: Liquid
color: Pale yellow
Sensitive: Moisture Sensitive
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H312-H314-H318-H332
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
HazardClass: 8 · 8

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, 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 3 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 CategoriesAcute Tox. 4 (33.3%)

Safety data

Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_class: 8
Hazard statements: H302-H312-H314-H318-H332
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a