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81078-28-6 | 3H-2-Benzazepine, 4,5-dibromo-8-chloro-4,5-dihydro-1-phenyl-
CAS No: 81078-28-6 Catalog No: AG005GH9 MDL No:
Product Description
Catalog Number:
AG005GH9
Chemical Name:
3H-2-Benzazepine, 4,5-dibromo-8-chloro-4,5-dihydro-1-phenyl-
CAS Number:
81078-28-6
Molecular Formula:
C16H12Br2ClN
Molecular Weight:
413.5342
IUPAC Name:
4,5-dibromo-8-chloro-1-phenyl-4,5-dihydro-3H-2-benzazepine
InChI:
InChI=1S/C16H12Br2ClN/c17-14-9-20-16(10-4-2-1-3-5-10)13-8-11(19)6-7-12(13)15(14)18/h1-8,14-15H,9H2
InChI Key:
BWULMTQSOPRCFU-UHFFFAOYSA-N
SMILES:
Clc1ccc2c(c1)C(=NCC(C2Br)Br)c1ccccc1
Properties
Complexity:
368
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
412.9g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
413.537g/mol
Monoisotopic Mass:
410.903g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
12.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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