| CAS Number | 853331-52-9 |
| Catalog Number | AG003GVT(AGN-PC-0UZYZA) |
| Chemical Name | 2-Chloro-3-methoxybenzonitrile |
| IUPAC Name | 2-chloro-3-methoxybenzonitrile |
| InChI | InChI=1S/C8H6ClNO/c1-11-7-4-2-3-6(5-10)8(7)9/h2-4H,1H3 |
| InChI Key | QZCKPEQQNFBXHZ-UHFFFAOYSA-N |
| MDL Number | MFCD07784400 |
| Molecular Formula | C8H6ClNO |
| Molecular Weight | 167.5923 |
| SMILES | N#CC1=CC=CC(OC)=C1Cl |
| Synonyms | 2-Chloro-3-methoxybenzonitrile,
853331-52-9,
2-Chloro-m-anisonitrile,
ACMC-20ao03,
SCHEMBL2336325,
CTK5F4765,
DTXSID40584733,
Benzonitrile,2-chloro-3-methoxy-,
QZCKPEQQNFBXHZ-UHFFFAOYSA-N,
ZINC4542771,
2-Chloro-3-methoxybenzonitrile, 97%,
AKOS023428908,
MCULE-8500019685,
RT-007591,
CS-0063937,
FT-0712358,
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| Complexity | 174 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 167.014g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 167.592g/mol |
| Monoisotopic Mass | 167.014g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 33A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number