Basic information
- CAS
1356635-81-8- Standard SMILES
Cc1noc(N)c1Br- InChIKey
XCYKKCVEVOZFIL-UHFFFAOYSA-N- Molecular formula
- C4H5BrN2O
- Average molar mass
- 177 g/mol
- Monoisotopic mass
- 175.95853
Names & identifiers
- Preferred name
- 4-Bromo-3-methylisoxazol-5-amine
- IUPAC
- 4-bromo-3-methyl-1,2-oxazol-5-amine
- English name
- 5-Amino-4-bromo-3-methylisoxazole
- Molecular formula
- C4H5BrN2O
- Molecular weight
- 177
Names & synonyms
4-Bromo-3-methylisoxazol-5-amine33084-49-0DTXSID70440671RefChem:290885DTXCID303914935-Amino-4-bromo-3-methylisoxazole4-bromo-3-methyl-1,2-oxazol-5-amine4-bromo-3-methyl-2,5-dihydro-1,2-oxazol-5-imine1356635-81-84-bromo-3-methyl-5-isoxazolamineMFCD09038913F2150-0018
Show more names
4-bromo-3-methylisoazole-5-amine5-AMino-4-broMo-3-Methylisoxazole 97%
4-bromo-3-methylisoxazole-5-ylamine4-bromo-3-methyl-5-amino-isoxazole5-Isoxazolamine, 4-bromo-3-methyl-SCHEMBL46320275-amino-4-bromo-3methylisoxazoleXCYKKCVEVOZFIL-UHFFFAOYSA-N4-bromo-3-methyl-5-aminoisoxazole4-bromo-3-methyl5-amino-isoxazole
Database identifiers
- CAS
1356635-81-8、33084-49-0- PubChem CID
- 10487519
- DTXSID
DTXSID70440671- EC Number
- 687-288-7、997-588-2
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 52.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 90
Physicochemical properties
- Melting point
- 66 · 66-71°C
- Boiling point
- 273.5 · 273.5±35.0 °C(Predicted)
- Density
- 1.766 · 1.766±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- -2.54 · -2.54±0.50(Predicted)
- form
- solid
- Appearance
- Light yellow to yellow Solid
- InChI
- 1S/C4H5BrN2O/c1-2-3(5)4(6)8-7-2/h6H2,1H3
- InChIKey
- XCYKKCVEVOZFIL-UHFFFAOYSA-N
- SMILES
- Cc1noc(N)c1Br
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
Safety data
- wgk
- 3
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26
- 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
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Suppliers37 total
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Related reactions
703 records
Compound notes
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