Basic information
- CAS
309279-57-0- Standard SMILES
COC(=O)c1cccc(-n2cnnn2)c1- InChIKey
KBAUVVGYZQRNKV-UHFFFAOYSA-N- Molecular formula
- C9H8N4O2
- Average molar mass
- 204.19 g/mol
- Monoisotopic mass
- 204.06472551
Names & identifiers
- Preferred name
- Methyl 3-(1H-tetrazol-1-yl)benzoate
- IUPAC
- methyl 3-(tetrazol-1-yl)benzoate
- English name
- methyl 3-(1H-tetrazol-1-yl)benzoate
- Molecular formula
- C9H8N4O2
- Molecular weight
- 204.19
Names & synonyms
methyl 3-(1H-tetrazol-1-yl)benzoate309279-57-0RefChem:354614Methyl 3-(1-Tetrazolyl)benzoatemethyl 3-(1H-1,2,3,4-tetrazol-1-yl)benzoateMFCD01820224methyl 3-(tetrazol-1-yl)benzoatemethyl 3-(1H-tetraazol-1-yl)benzoateMLS000549485CHEMBL1427703DTXSID501293572HMS2356C18
Show more names
methyl 3-(1,2,3,4-tetrazol-1-yl)benzoate3-(1-tetrazolyl)benzoic acid methyl ester3-(tetrazol-1-yl)benzoic acid methyl esterBenzoic acid, 3-(1H-tetrazol-1-yl)-, methyl ester
ALBB-005542AC5861AKOS005171503LS-02062SMR000114124SY040191methyl 3-(1,2,3,4-tetraazolyl)benzoateCS-0327966
Database identifiers
- CAS
309279-57-0- PubChem CID
- 830989
- DTXSID
DTXSID501293572- ChEMBL
CHEMBL1427703
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 69.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 236
Physicochemical properties
- Boiling point
- 379.2 · 379.2±44.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 0.31 · 0.31±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers5 total
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
成都海品信医药科技有限公司85114309 18982182443 · [email protected]
台州南峰药物研究所[email protected] 13127117265 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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