Basic information
- CAS
4546-95-6- Standard SMILES
O=C(O)c1n[nH]nc1C(=O)O- InChIKey
TZFOEYRGARRRGO-UHFFFAOYSA-N- Molecular formula
- C4H3N3O4
- Average molar mass
- 157.08 g/mol
- Monoisotopic mass
- 157.01235559
Names & identifiers
- Preferred name
- 1,2,3-Triazole-4,5-dicarboxylic acid
- IUPAC
- 2H-triazole-4,5-dicarboxylic acid
- English name
- 1,2,3-Triazole-4,5-dicarboxylic acid
- Molecular formula
- C4H3N3O4
- Molecular weight
- 157.08
Names & synonyms
4546-95-61,2,3-Triazole-4,5-dicarboxylic acidRefChem:410833630-615-51H-1,2,3-Triazole-4,5-dicarboxylic acid2h-1,2,3-triazole-4,5-dicarboxylic acid294853-04-62H-triazole-4,5-dicarboxylic acidMFCD000052461H-triazole-4,5-dicarboxylic acid4,5-Dicarboxy-1,2,3-triazolev-Triazole-4,5-dicarboxylic acid
Show more names
DK74081,2,3-TRIAZOLE-4,5-DICARBOXYLIC ACID 99%1,2,3-TRIAZOLE-4,5-DICARBOXYLIC ACID, 99 %
NSC-83126NSC83126XGJ73XA59RSCHEMBL211857CHEMBL324653orb3214566SCHEMBL7313065SCHEMBL11029352
Database identifiers
- CAS
4546-95-6- PubChem CID
- 256341
- DTXSID
DTXSID901379855- ChEMBL
CHEMBL324653- UNII
- XGJ73XA59R
- EC Number
- 630-615-5
- Nikkaji
- J1.868.454C、J236.266J
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 174
Physicochemical properties
- Melting point
- 200 °C · 200 °C (dec.)(lit.)
- Boiling point
- 587.9 · 587.9±35.0 °C(Predicted)
- Density
- 1.981 · 1.981±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 1 · pK1:1.86;pK2:5.90;pK3:9.30 (25°C)
- Appearance
- White to light yellow Solid
- InChI
- InChI=1S/C4H3N3O4/c8-3(9)1-2(4(10)11)6-7-5-1/h(H,8,9)(H,10,11)(H,5,6,7)
- InChIKey
- TZFOEYRGARRRGO-UHFFFAOYSA-N
- SMILES
- N1C(C(O)=O)=C(C(O)=O)N=N1
- UNSPSC Code
- 12162002 · 12162002
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- target organs
- Respiratory system
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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses1H-1,2,3-Triazole-4,5-dicarboxylic Acid is used in preparation of high purity triazole.
Suppliers57 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
湖北云镁科技有限公司027-59206672 18327059871 · [email protected]
上海药诚医药科技合伙企业（有限合伙）400-6181121 18616381138 · [email protected]
郑州德元凯化工有限公司17837139533 · [email protected]
Syntechem Co.,Ltd[email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
郑州研德生物科技有限公司0371-63682289 15538176268 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…