Home Bromides 849337-20-8
849337-20-8,MFCD14648642
Catalog No.:AA01C1Z1
849337-20-8 | 1-bromo-4-(1-isothiocyanatoethyl)benzene
Pack Size
Purity
Availability
Price(USD)
Quantity
  
250mg
95.0%
3 weeks  
$128.00
- +
500mg
95.0%
3 weeks  
$198.00
- +
1g
95.0%
3 weeks  
$284.00
- +
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Technical Information
Catalog Number:
AA01C1Z1
Chemical Name:
1-bromo-4-(1-isothiocyanatoethyl)benzene
CAS Number:
849337-20-8
Molecular Formula:
C9H8BrNS
Molecular Weight:
242.1355
MDL Number:
MFCD14648642
IUPAC Name:
1-bromo-4-(1-isothiocyanatoethyl)benzene
InChI:
InChI=1S/C9H8BrNS/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3
InChI Key:
YSTNXBHZXWCFQE-UHFFFAOYSA-N
SMILES:
CC(c1ccc(cc1)Br)N=C=S
Properties
Computed Properties
 
Complexity:
181  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
240.956g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
242.134g/mol
Monoisotopic Mass:
240.956g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2  

Synonyms
 
1-bromo-4-(1-isothiocyanatoethyl)benzene 
849337-20-8 
AKOS009461695 
MCULE-9906289505 
Literature
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