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207974-15-0 | Benzene, 1-bromo-4-(1-isocyanatoethyl)-
CAS No: 207974-15-0 Catalog No: AG002JEF MDL No:MFCD00041411
Product Description
Catalog Number:
AG002JEF
Chemical Name:
Benzene, 1-bromo-4-(1-isocyanatoethyl)-
CAS Number:
207974-15-0
Molecular Formula:
C9H8BrNO
Molecular Weight:
226.0699
MDL Number:
MFCD00041411
IUPAC Name:
1-bromo-4-(1-isocyanatoethyl)benzene
InChI:
InChI=1S/C9H8BrNO/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3
InChI Key:
AKVAGWOVWQDTAF-UHFFFAOYSA-N
SMILES:
CC(c1ccc(cc1)Br)N=C=O
Properties
Complexity:
181
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.979g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.073g/mol
Monoisotopic Mass:
224.979g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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