4,5,6,7-Tetrahydro-1,2-benzoxazole-3-carboxylic acid
Basic information
- CAS
90005-77-9- Standard SMILES
O=C(O)c1noc2c1CCCC2- InChIKey
JKHQSWWAHWCDFB-UHFFFAOYSA-N- Molecular formula
- C8H9NO3
- Average molar mass
- 167.16 g/mol
- Monoisotopic mass
- 167.05824315
Names & identifiers
- Preferred name
- 4,5,6,7-Tetrahydro-1,2-benzoxazole-3-carboxylic acid
- IUPAC
- 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
- English name
- 1,2-Benzisoxazole-3-carboxylicacid,4,5,6,7-tetrahydro-(7CI,9CI)
- Molecular formula
- C8H9NO3
- Molecular weight
- 167.16
Names & synonyms
90005-77-94,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acidDTXSID60356217RefChem:285123DTXCID30307276675-263-34,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxylic acid4,5,6,7-Tetrahydrobenzo[d]isoxazole-3-carboxylic acid4,5,6,7-Tetrahydro-benzo[d]isoxazole-3-carboxylic acid1,2-benzisoxazole-3-carboxylic acid, 4,5,6,7-tetrahydro-MFCD037014381,2-benzisoxazole-3-carboxylicacid,4,5,6,7-tetrahydro-(7ci,9ci)
Show more names
4,5,6,7-tetrahydroindoxazene-3-carboxylic acid4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxylic acid(SALTDATA: FREE)
SCHEMBL1809101F2145-0934AKOS000310238AS-71589SY079268AP-156/40757331orb3174432HMS1687C19
Database identifiers
- CAS
90005-77-9- PubChem CID
- 820561
- DTXSID
DTXSID60356217- EC Number
- 675-263-3
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 195
Physicochemical properties
- storage temp.
- 2 · Storage temp. 2-8°C
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- HazardClass
- IRRITANT
- HS Code
- 2934999090 · 2934999090
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, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2934999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Related reactions
1 records
Compound notes
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