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Chemical structure of 3-(1-Cyanoethyl)benzoic acid

GC62787

3-(1-Cyanoethyl)benzoic acid

Also known as 3-(1-cyanoethyl)benzoic acid

3-(1-Cyanoethyl)benzoic acid (DF2107Y) is a benzoic acid that can be used to screen cobalt containing nitrile hydratases (NHases)

ChemicalCAS5537-71-3MW175.18FormulaC10H9NO2
CAS number
5537-71-3
Molecular weight
175.18
Formula
C10H9NO2
Solubility
DMSO : 100 mg/mL (570·84 mM; Need ultrasonic)
InChIKey
IRYIYPWRXROPSX-UHFFFAOYSA-N
Catalogue number
GC62787
Brand
GLPBIO
Computed properties PubChem CID 98370 · XLogP 2.2 · TPSA 61.1 Ų · H-bond donors 1
XLogP
2.2
TPSA
61.1 Ų
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
2
Heavy atoms
13

SMILES CC(C#N)C1=CC(=CC=C1)C(=O)O

Computed descriptors from PubChem (CID 98370), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

Ordering in Israel

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Documents
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