Basic information
- CAS
55809-36-4- Standard SMILES
CC(C)(C)c1cc(N)no1- InChIKey
GGXGVZJHUKEJHO-UHFFFAOYSA-N- Molecular formula
- C7H12N2O
- Average molar mass
- 140.18 g/mol
- Monoisotopic mass
- 140.094963
Names & identifiers
- Preferred name
- 3-Isoxazolamine, 5-(1,1-dimethylethyl)-
- IUPAC
- 5-tert-butyl-1,2-oxazol-3-amine
- English name
- 3-Amino-5-tert-butylisoxazole
- Molecular formula
- C7H12N2O
- Molecular weight
- 140.18
Names & synonyms
3-Amino-5-tert-butylisoxazole55809-36-43-Isoxazolamine, 5-(1,1-dimethylethyl)-DTXSID3073559RefChem:502891DTXCID1041978629-257-25-tert-butyl-1,2-oxazol-3-amine5-tert-butylisoxazol-3-amine5-(tert-Butyl)isoxazol-3-amine3-amino-5-t-butylisoxazoleMFCD00055620
Show more names
TIMTEC-BB SBB0054925-tert-Butyl-3-isoxazolylamine5-(tert-Butyl)-3-isoxazolamine5-TERT-BUTYL-ISOXAZOL-3-YLAMINE3-Amino-5-tert-butylisoxazole >3-Amino-5-tert-butylisoxazole 97%
3-amino-5-tertbutylisoxazole5-(t-butyl)isoxazol-3-amine5-t-butyl-isoxazol-3-ylamine5-tert-Butyl-3-aminoisoxazole3-Amino-5-tert-butylisoxazole, 97%PB27408EN300-674945-(tert-butyl)isoxazole-3-ylamine
Database identifiers
- CAS
55809-36-4- PubChem CID
- 171473
- DTXSID
DTXSID3073559- EC Number
- 629-257-2
- Nikkaji
- J24.434A
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 52.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 119
Physicochemical properties
- Melting point
- 110 · 110-114 °C
- Boiling point
- 248.1 · 248.1±28.0 °C(Predicted)
- Density
- 1.042 · 1.042±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 2.37 · 2.37±0.10(Predicted)
- color
- White to Light yellow
- BRN
- 1100990 · 1100990
- InChI
- InChI=1S/C7H12N2O/c1-7(2,3)5-4-6(8)9-10-5/h4H,1-3H3,(H2,8,9)
- InChIKey
- GGXGVZJHUKEJHO-UHFFFAOYSA-N
- SMILES
- O1C(C(C)(C)C)=CC(N)=N1
- CAS DataBase Reference
- 55809 · 55809-36-4(CAS DataBase Reference)
- EPA Substance Registry System
- 3 · 3-Isoxazolamine, 5-(1,1-dimethylethyl)- (55809-36-4)
- UNSPSC Code
- 12352100 · 12352100
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (89.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (89.4%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2934999090
- risk_code
- 22-36/37/38-37/38-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36-37
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280a-P304+P340-P405-P501a-P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
UsesAmination of aryl bromides catalyzed by Pd(dba)3 (Aldrich Catalog No. 328774) and Xantphos (Aldrich Catalog No. 526460).1
UsesAmination of aryl bromides catalyzed by Pd(dba)3 (Aldrich Catalog No. 328774) and Xantphos (Aldrich Catalog No. 526460).
Uses3-Amino-5-tert-butylisoxazole is a degradation product of herbicide isouron.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海遐瑞医药科技有限公司+86-021-61551413 · [email protected]
上海瀚麟生物科技有限公司
Related reactions
109 records
Compound notes
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