3-Cyanophenylacetic acid - CAS 1878-71-3
Catalog: |
BB014457 |
Product Name: |
3-Cyanophenylacetic acid |
CAS: |
1878-71-3 |
Synonyms: |
2-(3-cyanophenyl)acetic acid |
IUPAC Name: | 2-(3-cyanophenyl)acetic acid |
Description: | 3-Cyanophenylacetic acid (CAS# 1878-71-3) is a useful research chemical. |
Molecular Weight: | 161.16 |
Molecular Formula: | C9H7NO2 |
Canonical SMILES: | C1=CC(=CC(=C1)CC(=O)O)C#N |
InChI: | InChI=1S/C9H7NO2/c10-6-8-3-1-2-7(4-8)5-9(11)12/h1-4H,5H2,(H,11,12) |
InChI Key: | ZNXMNKGBHYVNNE-UHFFFAOYSA-N |
Boiling Point: | 342.1 ℃ at 760 mmHg |
Melting Point: | 113-117 ℃ (lit.) |
Purity: | 95 % |
Density: | 1.26 g/cm3 |
Appearance: | White to tan powder or crystals |
MDL: | MFCD06411079 |
LogP: | 1.18538 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-111285872-A | Indole-2-ketone derivative and preparation method and application thereof | 20181206 |
CN-109053630-A | A kind of benzothiazole analog derivative and application thereof | 20180822 |
WO-2019113419-A1 | Pyrano[3,4-b]pyrazine kappa opioid receptor ligands for treating addiction, pruritus, pain, and inflammation | 20171208 |
EP-3723751-A1 | Pyrano[3,4-b]pyrazine kappa opioid receptor ligands for treating addiction, pruritus, pain, and inflammation | 20171208 |
JP-2021505671-A | Pyrazine [3,4-b] pyrazine kappa opioid receptor ligand for the treatment of addiction, pruritus, pain and inflammation | 20171208 |
Complexity: | 216 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 161.047678466 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 161.047678466 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 61.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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