3-Butenenitrile, 3-chloro-
TL;DR: 3-Butenenitrile, 3-chloro- (CAS 21031-46-9) is a chemical compound with molecular formula C4H4ClN and molecular weight 101.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-chlorobut-3-enenitrile
Also Known As: 3-chlorobut-3-enenitrile, 3-Butenenitrile, 3-chloro-, 3-chloro-3-butenonitrile, 3-Chloro-3-butenenitrile, 3-Chloro-3-butenenitrile #
| Molecular Formula | C4H4ClN |
|---|---|
| Molecular Weight | 101.00 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 101.00323 |
| Heavy Atoms | 6 |
| Complexity | 97.0 |
Chemical Identifiers
| CAS Number | 21031-46-9 |
|---|---|
| SMILES | C=C(CC#N)Cl |
| InChIKey | OLUOHHXYBBNVPD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Butenenitrile, 3-chloro- (CAS 21031-46-9), with molecular formula C4H4ClN and molecular weight 101.00 g/mol. IUPAC: 3-chlorobut-3-enenitrile.
Chemical Property Profile of 3-Butenenitrile, 3-chloro-
Property Insights of 3-Butenenitrile, 3-chloro-
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Butenenitrile, 3-chloro-. With a topological polar surface area (TPSA) of 23.8 Ų, 3-Butenenitrile, 3-chloro- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Butenenitrile, 3-chloro- has 0 hydrogen bond donor(s) and 1 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 3-Butenenitrile, 3-chloro-?
The CAS number of 3-Butenenitrile, 3-chloro- is 21031-46-9.
What is the molecular formula of 3-Butenenitrile, 3-chloro-?
The molecular formula of 3-Butenenitrile, 3-chloro- is C4H4ClN.
What is the molecular weight of 3-Butenenitrile, 3-chloro-?
The molecular weight of 3-Butenenitrile, 3-chloro- is 101.00 g/mol.
Where can I buy 3-Butenenitrile, 3-chloro-?
You can request a quote for 3-Butenenitrile, 3-chloro- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Butenenitrile, 3-chloro-?
Yes, KEHONG BIO provides custom synthesis services for 3-Butenenitrile, 3-chloro- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.