2-(氰甲基)苯甲酸
TL;DR: 2-(氰甲基)苯甲酸 (CAS 6627-91-4) is a chemical compound with molecular formula C9H7NO2 and molecular weight 161.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(氰甲基)苯甲酸
2-(cyanomethyl)benzoic acid
Also Known As: 2-(Cyanomethyl)benzoic acid, Benzoic acid, 2-(cyanomethyl)-, o-Carboxyphenylacetonitrile, alpha-Cyano-o-toluic acid, o-cyanomethylbenzoic acid
| Molecular Formula | C9H7NO2 |
|---|---|
| Molecular Weight | 161.05 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 61.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 161.04768 |
| Heavy Atoms | 12 |
| Complexity | 216.0 |
Chemical Identifiers
| CAS Number | 6627-91-4 |
|---|---|
| SMILES | C1=CC=C(C(=C1)CC#N)C(=O)O |
| InChIKey | AGXBHBJDSLZGAP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-(氰甲基)苯甲酸 (CAS 6627-91-4), with molecular formula C9H7NO2 and molecular weight 161.05 g/mol. IUPAC: 2-(cyanomethyl)benzoic acid.
Chemical Property Profile of 2-(氰甲基)苯甲酸
Property Insights of 2-(氰甲基)苯甲酸
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(氰甲基)苯甲酸. The TPSA of 61.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(氰甲基)苯甲酸. Following Lipinski's Rule of Five, 2-(氰甲基)苯甲酸 has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-(氰甲基)苯甲酸?
The CAS number of 2-(氰甲基)苯甲酸 is 6627-91-4.
What is the molecular formula of 2-(氰甲基)苯甲酸?
The molecular formula of 2-(氰甲基)苯甲酸 is C9H7NO2.
What is the molecular weight of 2-(氰甲基)苯甲酸?
The molecular weight of 2-(氰甲基)苯甲酸 is 161.05 g/mol.
Where can I buy 2-(氰甲基)苯甲酸?
You can request a quote for 2-(氰甲基)苯甲酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(氰甲基)苯甲酸?
Yes, KEHONG BIO provides custom synthesis services for 2-(氰甲基)苯甲酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.