550364-01-7
3-(1H-1,2,3-TRIAZOL-4-YL)BENZONITRILE AND 3-(2H-1,2,3-TRIAZOL-4-YL)BENZONITRILE
Name
3-(1H-1,2,3-TRIAZOL-4-YL)BENZONITRILE AND 3-(2H-1,2,3-TRIAZOL-4-YL)BENZONITRILE
Formula
2 C9 H6 N4
MolWeight
340.349
1Identification
【Name】
3-(1H-1,2,3-TRIAZOL-4-YL)BENZONITRILE AND 3-(2H-1,2,3-TRIAZOL-4-YL)BENZONITRILE
【CAS】
【MDL】
MFCD08275073
【English Synonyms】
【Formula】
2 C9 H6 N4
【MolWeight】
340.349
【Inchi】
InChI=1S/2C9H6N4/c2*10-5-7-2-1-3-8(4-7)9-6-11-13-12-9/h2*1-4,6H,(H,11,12,13)
【InChIKey】
InChIKey=OSPPODKBPZDNGK-UHFFFAOYSA-N
【SMILES】
c1cc(cc(c1)c2c[nH]nn2)C#N.c1cc(cc(c1)c2cn[nH]n2)C#N
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:4
XLogP3:1.0
Bulk/Fine:FB
3Material Safety Data Sheet(MSDS)
4CML File
3-(1H-1,2,3-TRIAZOL-4-YL)BENZONITRILE AND 3-(2H-1,2,3-TRIAZOL-4-YL)BENZONITRILE.cml
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