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16461-71-5

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Basic Information
CAS No.: 16461-71-5
Name: 2-azido-2-phenylacetyl chloride
Article Data: 7
Molecular Structure:
Molecular Structure of 16461-71-5 (2-azido-2-phenylacetyl chloride)
Formula: C8H6ClN3O
Molecular Weight: 195.608
Synonyms: Acetylchloride, azidophenyl- (8CI);α-Azidobenzeneacetic acid chloride;2-Azido-2-phenylacetylchloride;Phenylazidoacetyl chloride;a-Azidophenylacetyl chloride;
EINECS: 240-509-7
PSA: 66.82000
LogP: 2.25616
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Specification

The CAS register number of Benzeneacetylchloride, a-azido- is 16461-71-5. It also can be called as Phenylazidoacetyl chloride and the IUPAC name about this chemical is 2-azido-2-phenylacetyl chloride. The molecular formula about this chemical is C8H6ClN3O and the molecular weight is 195.60574.

Physical properties about Benzeneacetylchloride, a-azido- are: (1)ACD/LogP: 2.93; (2)ACD/LogD (pH 5.5): 2.93; (3)ACD/LogD (pH 7.4): 2.93; (4)ACD/BCF (pH 5.5): 100; (5)ACD/BCF (pH 7.4): 100; (6)ACD/KOC (pH 5.5): 940.16; (7)ACD/KOC (pH 7.4): 940.16; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 29.43 Å2; (11)Heavy Atom Count: 13; (12)Complexity: 232; (13)Undefined Atom StereoCenter Count: 1; (14)Covalently-Bonded Unit Count: 1; (15)Feature 3D Ring Count: 1; (16)Effective Rotor Count: 3; (17)Conformer Sampling RMSD: 0.6; (18)CID Conformer Count: 47.

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(=O)C(\N=[N+]=[N-])c1ccccc1
(2)InChI: InChI=1/C8H6ClN3O/c9-8(13)7(11-12-10)6-4-2-1-3-5-6/h1-5,7H
(3)InChIKey: NRSMVAFUFMOXFI-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C8H6ClN3O/c9-8(13)7(11-12-10)6-4-2-1-3-5-6/h1-5,7H
(5)Std. InChIKey: NRSMVAFUFMOXFI-UHFFFAOYSA-N