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1000572-53-1 | 1,3-Dibromo-4-chloro-2-isothiocyanato-5-methylbenzene
CAS No: 1000572-53-1 Catalog No: AG01EQIS MDL No:MFCD00123934
Product Description
Catalog Number:
AG01EQIS
Chemical Name:
1,3-Dibromo-4-chloro-2-isothiocyanato-5-methylbenzene
CAS Number:
1000572-53-1
Molecular Formula:
C8H4Br2ClNS
Molecular Weight:
341.4501
MDL Number:
MFCD00123934
IUPAC Name:
1,3-dibromo-4-chloro-2-isothiocyanato-5-methylbenzene
InChI:
InChI=1S/C8H4Br2ClNS/c1-4-2-5(9)8(12-3-13)6(10)7(4)11/h2H,1H3
InChI Key:
BSAPDFOSOGWCAO-UHFFFAOYSA-N
SMILES:
S=C=Nc1c(Br)cc(c(c1Br)Cl)C
Properties
Complexity:
232
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
340.81g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
341.445g/mol
Monoisotopic Mass:
338.812g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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