Basic information
- CAS
3209-41-4- Standard SMILES
O=C(O)c1cc(CCl)on1- InChIKey
RFQAZQHGFPGMSU-UHFFFAOYSA-N- Molecular formula
- C5H4ClNO3
- Average molar mass
- 161.54 g/mol
- Monoisotopic mass
- 160.9879707
Names & identifiers
- Preferred name
- 5-(Chloromethyl)-1,2-oxazole-3-carboxylic acid
- IUPAC
- 5-(chloromethyl)-1,2-oxazole-3-carboxylic acid
- English name
- 5-(Chloromethyl)isoxazole-3-carboxylic
- Molecular formula
- C5H4ClNO3
- Molecular weight
- 161.54
Names & synonyms
3209-41-45-(Chloromethyl)-1,2-oxazole-3-carboxylic acidDTXSID50619085RefChem:300314DTXCID505698395-(chloromethyl)isoxazole-3-carboxylic acid3-Isoxazolecarboxylicacid, 5-(chloromethyl)-5-Chloromethylisoxazole-3-carboxylic acidSCHEMBL5987816RFQAZQHGFPGMSU-UHFFFAOYSA-NAKOS006375220EN300-149607
Show more names
5-(Chloromethyl)isoxazole-3-carboxylic3-Isoxazolecarboxylic acid, 5-(chloromethyl)-3-Isoxazolecarboxylicacid,5-(chloromethyl)-(8CI,9CI)
Database identifiers
- CAS
3209-41-4- PubChem CID
- 21866449
- DTXSID
DTXSID50619085
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 141
Physicochemical properties
- Boiling point
- 385.6 · 385.6±32.0 °C(Predicted)
- Density
- 1.528 · 1.528±0.06 g/cm3(Predicted)
- pka
- 3.28 · 3.28±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers4 total
南京世洲生物科技有限公司13675144456 · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
杭州陶瑞生物科技有限公司QQ1259737804 15268198094 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
4 records
Compound notes
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