| CAS Number | 101048-77-5 |
| Catalog Number | AG0003MS(AGN-PC-02KIYU) |
| Chemical Name | Benzonitrile, 2-chloro-4-formyl- |
| IUPAC Name | 2-chloro-4-formylbenzonitrile |
| InChI | InChI=1S/C8H4ClNO/c9-8-3-6(5-11)1-2-7(8)4-10/h1-3,5H |
| InChI Key | GZELPDCDUYPUTD-UHFFFAOYSA-N |
| MDL Number | MFCD18392411 |
| Molecular Formula | C8H4ClNO |
| Molecular Weight | 165.5765 |
| SMILES | ClC1=C(C#N)C=CC(=C1)C=O |
| Synonyms | 2-Chloro-4-formylbenzonitrile,
101048-77-5,
3-chloro-4-cyanobenzaldehyde,
SCHEMBL5093266,
GZELPDCDUYPUTD-UHFFFAOYSA-N,
Benzonitrile, 2-chloro-4-formyl-,
MFCD18392411,
ZINC79045430,
CS-0047137,
3411-03-8,
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| Complexity | 196 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 164.998g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 165.576g/mol |
| Monoisotopic Mass | 164.998g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 40.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number