2-氯苯甲酸
TL;DR: 2-氯苯甲酸 (CAS 118-91-2) is a chemical compound with molecular formula C7H5ClO2 and molecular weight 156.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-氯苯甲酸
2-chlorobenzoic acid
Also Known As: 2-Chlorobenzoic acid, O-CHLOROBENZOIC ACID, 2-Cba, Benzoic acid, 2-chloro-, Benzoic acid, o-chloro-
| Molecular Formula | C7H5ClO2 |
|---|---|
| Molecular Weight | 156.00 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 155.9978 |
| Heavy Atoms | 10 |
| Complexity | 136.0 |
| Melting Point | 142.2 °C |
| Boiling Point | Sublimes |
| Density | 1.544 at 20.0 °C |
| Solubility | less than 1 mg/mL at 68 °F (NTP, 1992) |
| Vapor Pressure | 0.00066 [mmHg] |
Chemical Identifiers
| CAS Number | 118-91-2 |
|---|---|
| SMILES | C1=CC=C(C(=C1)C(=O)O)Cl |
| InChIKey | IKCLCGXPQILATA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-氯苯甲酸 (CAS 118-91-2), with molecular formula C7H5ClO2 and molecular weight 156.00 g/mol. IUPAC: 2-chlorobenzoic acid.
Chemical Property Profile of 2-氯苯甲酸
Property Insights of 2-氯苯甲酸
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-氯苯甲酸. With a topological polar surface area (TPSA) of 37.3 Ų, 2-氯苯甲酸 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-氯苯甲酸 has 1 hydrogen bond donor(s) and 2 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-氯苯甲酸?
The CAS number of 2-氯苯甲酸 is 118-91-2.
What is the molecular formula of 2-氯苯甲酸?
The molecular formula of 2-氯苯甲酸 is C7H5ClO2.
What is the molecular weight of 2-氯苯甲酸?
The molecular weight of 2-氯苯甲酸 is 156.00 g/mol.
Where can I buy 2-氯苯甲酸?
You can request a quote for 2-氯苯甲酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-氯苯甲酸?
Yes, KEHONG BIO provides custom synthesis services for 2-氯苯甲酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.