Home Other Building Blocks 3-(1-Cyanoethyl)benzoic acid

3-(1-Cyanoethyl)benzoic acid

CAS No.:
5537-71-3
Catalog Number:
AG0033G7
Molecular Formula:
C10H9NO2
Molecular Weight:
175.1840
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5g
98%
In Stock USA
United States
$13
- +
25g
98%
In Stock USA
United States
$25
- +
100g
98%
In Stock USA
United States
$75
- +
500g
98%
In Stock USA
United States
$350
- +
Product Description
Catalog Number:
AG0033G7
Chemical Name:
3-(1-Cyanoethyl)benzoic acid
CAS Number:
5537-71-3
Molecular Formula:
C10H9NO2
Molecular Weight:
175.1840
MDL Number:
MFCD00002520
IUPAC Name:
3-(1-cyanoethyl)benzoic acid
InChI:
InChI=1S/C10H9NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,1H3,(H,12,13)
InChI Key:
IRYIYPWRXROPSX-UHFFFAOYSA-N
SMILES:
N#CC(c1cccc(c1)C(=O)O)C
EC Number:
226-897-0
NSC Number:
113992
Properties
Complexity:
241  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
175.063g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
175.187g/mol
Monoisotopic Mass:
175.063g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2  
Literature
Title Journal
Probing the enantioselectivity of a diverse group of purified cobalt-centred nitrile hydratases. Organic & biomolecular chemistry 20110421
Properties