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  • 1H-Inden-1-one,5-chloro-2,3-dihydro
Name:1H-Inden-1-one,5-chloro-2,3-dihydro
CAS No:42348-86-7

PRODUCT DESCRIPTION

【Name】
1H-Inden-1-one,5-chloro-2,3-dihydro-
【Iupac name】
5-chloro-2,3-dihydroinden-1-one
【CAS Registry number】
42348-86-7
【Synonyms】
1-Indanone,5-chloro- (7CI)
5-Chloro-2,3-dihydro-1H-inden-1-one
5-Chloro-2,3-dihydroinden-1-one
【Molecular Formula】
C9H7ClO (Products with the same molecular formula)
【Molecular Weight】
166.6
【Inchi】
InChI=1/C9H7ClO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
【InChIKey】
IUPAC Standard InChIKey: MEDSHTHCZIOVPU-UHFFFAOYSA-N
【Canonical SMILES】
C1CC(=O)C2=C1C=C(C=C2)Cl
【MOL File】
42348-86-7.mol

Chemical and Physical Properties

【Appearance】
White crystal
【Density】
1.312g/cm3
【Melting Point】
93-98℃
【Boiling Point】
124-125℃ (3 mmHg)
【Refractive Index】
1.6
【Flash Point】
124-125°C/3mm
【Water】
insoluble
【Solubilities】
insoluble
【Computed Properties】
Molecular Weight:166.60428 [g/mol]
Molecular Formula:C9H7ClO
XLogP3-AA:2.3
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:0
Tautomer Count:2
Exact Mass:166.018543
MonoIsotopic Mass:166.018543
Topological Polar Surface Area:17.1
Heavy Atom Count:11
Formal Charge:0
Complexity:178
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Ring Count:2
Effective Rotor Count:0.4
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R20/21/22;R36/37/38
【Safety Statements 】
S26;S36
【Hazard Note】

Irritant

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