Basic information
- CAS
910321-99-2- Standard SMILES
CCC(C)c1cc(C(=O)O)on1- InChIKey
XNHGJVDXVQTJQZ-UHFFFAOYSA-N- Molecular formula
- C8H11NO3
- Average molar mass
- 169.18 g/mol
- Monoisotopic mass
- 169.07389321
Names & identifiers
- Preferred name
- 3-(Butan-2-yl)-1,2-oxazole-5-carboxylic acid
- IUPAC
- 3-butan-2-yl-1,2-oxazole-5-carboxylic acid
- English name
- 3-(butan-2-yl)-1,2-oxazole-5-carboxylic acid
- Molecular formula
- C8H11NO3
- Molecular weight
- 169.18
Names & synonyms
3-(butan-2-yl)-1,2-oxazole-5-carboxylic acid910321-99-2RefChem:494508832-218-43-butan-2-yl-1,2-oxazole-5-carboxylic acidSCHEMBL5286213XNHGJVDXVQTJQZ-UHFFFAOYSA-NKLB32199AKOS011596756EN300-84977(+/-)-3-sec-Butylisoxazole-5-carboxylic acid3-(butan-2-yl)-1,2-oxazole-5-carboxylicacid
Show more names
3-(Sec-butyl)isoxazole-5-carboxylic acid5-Isoxazolecarboxylic acid, 3-(1-methylpropyl)-
Z975823508
Database identifiers
- CAS
910321-99-2- PubChem CID
- 54595047
- EC Number
- 832-218-4
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Boiling point
- 309.1 · 309.1±30.0 °C(Predicted)
- Density
- 1.17 · 1.170±0.06 g/cm3(Predicted)
- pka
- 2.37 · 2.37±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319-H335-H315
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H319-H335-H315
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers2 total
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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