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149552-52-3 | Benzene, 1-bromo-4-[(1S)-1-isocyanatoethyl]-
CAS No: 149552-52-3 Catalog No: AG001LTM MDL No:MFCD05664122
Product Description
Catalog Number:
AG001LTM
Chemical Name:
Benzene, 1-bromo-4-[(1S)-1-isocyanatoethyl]-
CAS Number:
149552-52-3
Molecular Formula:
C9H8BrNO
Molecular Weight:
226.0699
MDL Number:
MFCD05664122
IUPAC Name:
1-bromo-4-[(1S)-1-isocyanatoethyl]benzene
InChI:
InChI=1S/C9H8BrNO/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3/t7-/m0/s1
InChI Key:
AKVAGWOVWQDTAF-ZETCQYMHSA-N
SMILES:
C[C@@H](c1ccc(cc1)Br)N=C=O
Properties
Complexity:
181
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
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:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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