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Basic information
- CAS
672-47-9- Standard SMILES
O=c1cc(O)nc(C(F)(F)F)[nH]1- InChIKey
AMGBKPNVGVAFEN-UHFFFAOYSA-N- Molecular formula
- C5H3F3N2O2
- Average molar mass
- 180.08 g/mol
- Monoisotopic mass
- 180.01466183
Names & identifiers
- Preferred name
- 2-(Trifluoromethyl)pyrimidine-4,6-diol
- IUPAC
- 4-hydroxy-2-(trifluoromethyl)-1H-pyrimidin-6-one
- English name
- 2-(Trifluoromethyl)pyrimidine-4,6-diol
- Molecular formula
- C5H3F3N2O2
- Molecular weight
- 180.08
Names & synonyms
2-(trifluoromethyl)pyrimidine-4,6-diolDTXSID30287741RefChem:462602DTXCID20238888691-192-0672-47-92-Trifluoromethyl-pyrimidine-4,6-diolMFCD026782344,6-DIHYDROXY-2-(TRIFLUOROMETHYL)PYRIMIDINE4-hydroxy-2-(trifluoromethyl)-1H-pyrimidin-6-oneF2124-08164,6-Dihydroxy-2-trifluoromethylpyrimidine
Show more names
NSC 52339IFLAB-BB F2124-08162-(TRIFLUORORIMMETHYL)PYIDINE-4,6-DIOL2-trifluoromethyl-1H-pyrimidine-4,6-dione4,6-Dihydroxy-2-(trifluoromethyl)pyrimidine,97%6-HYDROXY-2-(TRIFLUOROMETHYL)-3H-PYRIMIDIN-4-ONE
NSC523396-hydroxy-2-(trifluoromethyl)-4(1H)-PyrimidinoneSCHEMBL1759453SMSSF-0613620NSC-52339SBB089611AKOS000320492AKOS006345751
Database identifiers
- CAS
672-47-9- PubChem CID
- 243103
- DTXSID
DTXSID30287741- EC Number
- 691-192-0
Properties
Computed structural propertiesFilling in
- XLogP
- 0.2
- Topological polar surface area
- 61.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 279
Physicochemical properties
- Melting point
- 254 · 254-256℃
- Density
- 1.75 · 1.75
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- pka
- 1 · 1.00±0.10(Predicted)
- Appearance
- White to off-white Solid
- InChI
- 1S/C5H3F3N2O2/c6-5(7,8)4-9-2(11)1-3(12)10-4/h1H,(H2,9,10,11,12)
- InChIKey
- AMGBKPNVGVAFEN-UHFFFAOYSA-N
- SMILES
- FC(F)(F)c1nc(cc(n1)O)O
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 301 · P301+P310
- Hazard Codes
- T
- Risk Statements
- 25 · 25
- Safety Statements
- 45 · 45
- RIDADR
- 2811 · UN 2811 6.1 / PGIII
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT, AVOID SKIN CONTACT
- HS Code
- 2933599590 · 2933599590
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 Oral · Acute Tox. 3 Oral
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
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- hs_code
- 2933599590
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 45
- hazard_class
- IRRITANT, AVOID SKIN CONTACT
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P301+P310
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers65 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]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [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]
烟台凯博医药科技有限公司0535-6385396 · [email protected]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
芜湖诺威化学技术有限公司0553-8233716 18055326116 · [email protected]
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宁波苯康基石医药科技有限公司15990591583
济南精合医药科技有限公司0531-88811783 · [email protected]
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广东元丰化学试剂有限公司0751-2829979 13376591640 · [email protected]
Wuhu Nuowei chemistry Co., Ltd.+86-0553-2911116-802 +86-18055326116 · [email protected]
赛纳斯特化学（欢迎点击联系）021-60343070
西安速加医药科技有限公司029-86115547 17791676824 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
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南京伶亚生物医药科技有限公司18068075658 · [email protected]
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诺尔凯立科技有限公司86-(0)21-31261262 373522135 · [email protected]
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南京科晟祥科技有限公司18252089365 · [email protected]
南京药石科技股份有限公司4000255188 · [email protected]
北京华威锐科化工科技有限公司89508211 18501085097 · [email protected]
Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
广州市金华大化学试剂有限公司020-84383047 · [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]
西安峥鎏生物科技有限公司15594552852 · [email protected]
上海汇氟生物医药科技有限公司18800361336 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
石家庄靖康科技有限公司13933818572 · [email protected]
常州探索化学有限公司15295164949 · [email protected]
西安速加医药科技有限公司029-86115547 17791676824 · [email protected]
上海臻励生物科技有限公司021-16621358918; 18516310516;16621358918;13045646768 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]
武汉峰耀同辉化学制品有限公司027-87466105 15377573527 · [email protected]
ATK CHEMICAL COMPANY LIMITED+undefined-21-51877795 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
武汉爱默尔特科技有限公司027-888-4366503 13986279625 · [email protected]
常州探索化学有限公司+8615295164949 · [email protected]
Related reactions
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Compound notes
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