Basic information
- Standard SMILES
O=C(O)Cn1cncn1- InChIKey
RXDBSQXFIWBJSR-UHFFFAOYSA-N- Molecular formula
- C4H5N3O2
- Average molar mass
- 127.1 g/mol
- Monoisotopic mass
- 127.03817641
Names & identifiers
- Preferred name
- 1,2,4-Triazole-1-acetic acid
- IUPAC
- 2-(1,2,4-triazol-1-yl)acetic acid
- English name
- 1,2,4-TRIAZOLE-1-ACETIC ACID
- Molecular formula
- C4H5N3O2
- Molecular weight
- 127.1
Names & synonyms
28711-29-71,2,4-Triazole-1-acetic acid1H-1,2,4-Triazole-1-acetic acid1,2,4-triazol-1-ylacetic acidUNII-W3ASK2WBNHW3ASK2WBNHDTXSID90365231Azole-TP 1,2,4 triazole acetic acidRefChem:71533DTXCID403162732-(1H-1,2,4-Triazol-1-yl)acetic acid2-(1,2,4-triazol-1-yl)acetic acid
Show more names
AKOS MSC-0008TRIAZOLEACETICACIDTIMTEC-BB SBB010156Prothioconazole Impurity 131,2,4-1H-TRIAZOLE-ACETIC ACID2-(1,2,4-TRIAZOL-1-YL)ACETATE1H-1,2,4-Triazole-1-acetic aci
(1H-1,2,4-Triazol-1-yl)acetic acid[1,2,4]Triazol-1-yl-acetic acidMFCD00036051(1,2,4-triazol-1-yl)acetic acidF3230-00241H-1,2,4-triazol-1-ylacetic acid2-(1,2,4-triazolyl)acetic acid1H-1,2,4-Triazole-1-aceticacid
Database identifiers
- CAS
28711-29-7- PubChem CID
- 1810180
- DTXSID
DTXSID90365231- UNII
- W3ASK2WBNH
- EC Number
- 681-716-6
- Nikkaji
- J2.447.098I
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 68 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 116
Physicochemical properties
- Melting point
- 201 · 201-205℃
- Boiling point
- 376.9 · 376.9±44.0 °C(Predicted)
- Density
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- solubility
- DMSO (Sparingly), Methanol (Slightly)
- form
- solid
- pka
- 3.27 · 3.27±0.12(Predicted)
- color
- Faint brown
- Water Solubility
- Soluble in water.
- InChI
- 1S/C4H5N3O2/c8-4(9)1-7-3-5-2-6-7/h2-3H,1H2,(H,8,9)/p-1
- InChIKey
- RXDBSQXFIWBJSR-UHFFFAOYSA-M
- SMILES
- [n]1(ncnc1)CC(=O)[O-]
- CAS DataBase Reference
- 28711 · 28711-29-7(CAS DataBase Reference)
- FDA UNII
- 3 ASK2WBNH · W3ASK2WBNH
- EPA Substance Registry System
- 1 H-1,2,4-Triazole-1-acetic · 1H-1,2,4-Triazole-1-acetic acid (28711-29-7)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 280 g-P305+P351+P338 · P280g-P305+P351+P338
- Hazard Codes
- C,Xi
- WGK Germany
- 3 · WGK 3
- HazardClass
- IRRITANT
- HS Code
- 2933998090 · 2933998090
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 35 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Regulation (EC) No 1107/2009 (amended)
Triazole Acetic Acid is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Toxicology
RAIS Toxicity Values
0.1
OPP
0.09
OPP
EPA Human Health Benchmarks for Pesticides
Triazole Acetic Acid
0.1
3000
Females 13-49 yrs
0.09
500
Regulatory information
Regulatory Information
Regulation (EC) No 1107/2009 (amended)
Triazole Acetic Acid is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)
Safety data
- wgk
- WGK 3
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- C,Xi
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P280g-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Use Classification
Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Applications
Uses1H-1,2,4-Triazole-1-acetic acid is used to produce (1-hydroxy-1-phosphono-2-[1,2,4]triazol-1-yl-ethyl)-phosphonic acid at the temperature of 100 - 110°C. It will need reagent H3PO4, PCl3 and solvent chlorobenzene
Upstream & downstream products
Upstream raw materials
Suppliers50 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海莉凯化工技术有限公司16628776521 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [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]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
成都添福瑞生物科技有限公司18030648795 18030648795 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
陕西麟邦实业有限公司17709134430 · [email protected]
上海湄水化工科技有限公司021-60549325 18616193163
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
上海马氏化学科技有限公司19916721580 · [email protected]
安庆东禾生物技术有限公司15056029383 · [email protected]
南京一番化成生物科技有限公司025-025-52700520 18914499889
上海旭仁化学科技有限公司021-31007982 18019432809 · [email protected]
北京六合宁远医药科技股份有限公司010-60400365-8001 15910885229 · [email protected]
许昌峰飞新材料科技有限公司19713077352; 19713077352 · [email protected]
河南誉康卓宁进出口有限公司13393721940 · [email protected]
北京化生探究技术有限公司13263398295 15563557098 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
苏州卓欣雅科技有限公司18506228039 · [email protected]
上海鹤成医药科技有限公司13564747822 · [email protected]
西安莱茵生物科技有限公司86-(0)29-85992781 17792393971 · [email protected]
Novachemistry44-20819178-90 02081917890 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 400821072 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
广东翁江化学试剂有限公司0751-2815688 13927872512 · [email protected]
范德(北京)生物科技有限责任公司15911056312 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
SHANGHAI KEAN TECHNOLOGY CO., LTD.+8613817748580 · [email protected]
Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]
上海安谱实验科技股份有限公司18502138905 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [email protected]
重庆卡兰医药有限公司[email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
烟台盛凯伦化学科技有限公司开发区第一分公司13356901049 · [email protected]
Related reactions
17 records
Linked notes
Loading…