v-Triazole-4,5-dicarboxylic acid, 1-benzyl-
Basic information
- CAS
73953-89-6- Standard SMILES
O=C(O)c1nnn(Cc2ccccc2)c1C(=O)O- InChIKey
IYYBUXUZYWGZGB-UHFFFAOYSA-N- Molecular formula
- C11H9N3O4
- Average molar mass
- 247.21 g/mol
- Monoisotopic mass
- 247.05930578
Names & identifiers
- Preferred name
- v-Triazole-4,5-dicarboxylic acid, 1-benzyl-
- IUPAC
- 1-benzyltriazole-4,5-dicarboxylic acid
- English name
- 1-Benzyl-1,2,3-triazole-4,5-dicarboxylic acid
- Molecular formula
- C11H9N3O4
- Molecular weight
- 247.21
Names & synonyms
73953-89-61-Benzyl-1,2,3-triazole-4,5-dicarboxylic acidv-Triazole-4,5-dicarboxylic acid, 1-benzyl-BRN 00294171H-1,2,3-Triazole-4,5-dicarboxylic acid, 1-(phenylmethyl)-DTXSID002246884-26-00-00965 (Beilstein Handbook Reference)1-Benzyl-1,2,3-triazol-4,5-dicarboxylic acidRefChem:388197DTXCID30147179IYYBUXUZYWGZGB-UHFFFAOYSA-N1-Benzyl-1H-1,2,3-triazole-4,5-dicarboxylic acid
Show more names
TIMTEC-BB SBB0081821-benzyl-v-triazole-5-dicarboxylicacid1-(phenylmethyl)triazole-4,5-dicarboxylate
1-benzyltriazole-4,5-dicarboxylic acidMFCD00043512Oprea1_261084SCHEMBL4143003HMS1621P20HMS3434O20CCG-49176SBB008182
Database identifiers
- CAS
73953-89-6- PubChem CID
- 427031
- DTXSID
DTXSID00224688- EC Number
- 676-918-6
- Nikkaji
- J92.307I
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 330
Physicochemical properties
- Melting point
- 181 · 181-182°C
- Boiling point
- 558.5 · 558.5±60.0 °C(Predicted)
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- pka
- 2.95 · 2.95±0.50(Predicted)
- BRN
- 29417 · 29417
- CAS DataBase Reference
- 73953 · 73953-89-6(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- RTECS
- 4580000 · XZ4580000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- rtecs
- XZ4580000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Suppliers
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Related reactions
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Compound notes
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