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76203-06-0 | 2-Butenoic acid, 3-(4-chlorophenyl)-2-isocyano-, methyl ester, (Z)-
CAS No: 76203-06-0 Catalog No: AG005EYL MDL No:
Product Description
Catalog Number:
AG005EYL
Chemical Name:
2-Butenoic acid, 3-(4-chlorophenyl)-2-isocyano-, methyl ester, (Z)-
CAS Number:
76203-06-0
Molecular Formula:
C12H10ClNO2
Molecular Weight:
235.6663
IUPAC Name:
methyl 3-(4-chlorophenyl)-2-isocyanobut-2-enoate
InChI:
InChI=1S/C12H10ClNO2/c1-8(11(14-2)12(15)16-3)9-4-6-10(13)7-5-9/h4-7H,1,3H3
InChI Key:
JXNNXZPPASCIII-UHFFFAOYSA-N
SMILES:
COC(=O)/C(=C(/c1ccc(cc1)Cl)\C)/[N+]#[C-]
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.04g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
235.667g/mol
Monoisotopic Mass:
235.04g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
30.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.4
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