Basic information
- CAS
68776-59-0- Standard SMILES
N#Cc1ccno1- InChIKey
MCCCJBNRMFLROD-UHFFFAOYSA-N- Molecular formula
- C4H2N2O
- Average molar mass
- 94.07 g/mol
- Monoisotopic mass
- 94.01671268
Names & identifiers
- Preferred name
- 1,2-Oxazole-5-carbonitrile
- IUPAC
- 1,2-oxazole-5-carbonitrile
- English name
- 5-cyanoisoxazole
- Molecular formula
- C4H2N2O
- Molecular weight
- 94.07
Names & synonyms
1,2-oxazole-5-carbonitrileRefChem:412119864-460-1Isoxazole-5-carbonitrile68776-59-05-cyanoisoxazoleMFCD18909311SCHEMBL1815964SCHEMBL1930578SCHEMBL2041242DTXSID30459320MCCCJBNRMFLROD-UHFFFAOYSA-N
Show more names
5-Isoxazolecarbonitrile
AKOS022172492CS-W000598AS-56795SY109180DB-003530F30844EN300-1478765F335995
Database identifiers
- CAS
68776-59-0- PubChem CID
- 11228764
- DTXSID
DTXSID30459320- EC Number
- 864-460-1
- Nikkaji
- J1.403.635K
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 104
Physicochemical properties
- Boiling point
- 226.8 · 226.8±13.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- -4.83 · -4.83±0.50(Predicted)
- Appearance
- Colorless to light yellow Liquid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H302-H332-H335-H312-H319
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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)
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
- H315-H302-H332-H335-H312-H319
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers16 total
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
杭州东帆化学有限公司86-0571-85151182
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
上海卡洛化学有限公司21-33526724 18930996265 · [email protected]
长沙博诺新材料科技有限公司18191076804 · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
药明览博(武汉)化学科技有限公司022-59987777 13552403979 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
苏州诺欧曼生物科技有限公司15026866316 · [email protected]
艾览（上海）化工科技有限公司400-668-9898 · [email protected]
Related reactions
14 records
Compound notes
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