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116632-40-7

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Basic Information
CAS No.: 116632-40-7
Name: 1-IODO-2-CHLORO-3-METHYL-BENZENE
Article Data: 3
Molecular Structure:
Molecular Structure of 116632-40-7 (1-IODO-2-CHLORO-3-METHYL-BENZENE)
Formula: C7H6ClI
Molecular Weight: 252.482
Synonyms: Toluene,2-chloro-3-iodo- (3CI);
Density: 1.806±0.06 g/cm3(Predicted)
Boiling Point: 248.9±20.0 °C(Predicted)
PSA: 0.00000
LogP: 3.25300
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Specification

The Benzene,2-chloro-1-iodo-3-methyl-, with its CAS registry number 116632-40-7, has the IUPAC name of 2-chloro-1-iodo-3-methylbenzene. With the molecular foumula of C7H6ClI, its formula weight is 252.48.

The characteristics of Benzene,2-chloro-1-iodo-3-methyl- are as follows: (1)XLogP3-AA: 3.6; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 0; (4)Rotatable Bond Count: 0; (5)Exact Mass: 251.920271; (6)MonoIsotopic Mass: 251.920271; (7)Topological Polar Surface Area: 0; (8)Heavy Atom Count: 9; (9)Formal Charge: 0; (10)Complexity: 94.9; (11)Covalently-Bonded Unit Count: 1; (12)Feature 3D Hydrophobe Count: 1; (13)Feature 3D Ring Count: 1.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CC1=C(C(=CC=C1)I)Cl
(2)InChI: InChI=1S/C7H6ClI/c1-5-3-2-4-6(9)7(5)8/h2-4H,1H3
(3)InChIKey: BMOXOVSKEZCZDG-UHFFFAOYSA-N