Basic information
- CAS
130800-76-9- Standard SMILES
Cc1cc(CCCCl)on1- InChIKey
WKCCXMQDJNSMOT-UHFFFAOYSA-N- Molecular formula
- C7H10ClNO
- Average molar mass
- 159.61 g/mol
- Monoisotopic mass
- 159.0450916
Names & identifiers
- Preferred name
- 5-(3-Chloropropyl)-3-methylisoxazole
- IUPAC
- 5-(3-chloropropyl)-3-methyl-1,2-oxazole
- English name
- Isoxazole, 5-(3-chloropropyl)-3-methyl- (9CI)
- Molecular formula
- C7H10ClNO
- Molecular weight
- 159.61
Names & synonyms
5-(3-Chloropropyl)-3-methylisoxazole130800-76-9DTXSID00435575RefChem:299679DTXCID903864015-(3-chloropropyl)-3-methyl-1,2-oxazoleIsoxazole, 5-(3-chloropropyl)-3-methyl-SCHEMBL8123740WKCCXMQDJNSMOT-UHFFFAOYSA-NFFA80076AKOS006384482DB-010998
Show more names
Isoxazole, 5-(3-chloropropyl)-3-methyl- (9CI)
F30371EN300-1703679
Database identifiers
- CAS
130800-76-9- PubChem CID
- 10103423
- DTXSID
DTXSID00435575- EC Number
- 990-923-3
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 99.6
Physicochemical properties
- Boiling point
- 249.3 · 249.3±25.0 °C(Predicted)
- Density
- 1.12 · 1.120±0.06 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Oil
- pka
- -1.36 · -1.36±0.10(Predicted)
- color
- Colourless
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P330, P337+P317, 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%)
Chemistry & industry
Applications
UsesIntermediate in the preparation of Picornavirus replication inhibitor.
Upstream & downstream products
Downstream products
Suppliers24 total
成都市久鼎化学技术有限公司18584079237 · [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]
上海有德化工科技有限公司021-37910092 15821801668 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
盐城希曼生物科技有限公司0515-88280676; 18921872653 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
武汉多普乐生物医药有限公司+86-02787215551 19945035818 · [email protected]
南京世洲生物科技有限公司025-85563444 18351873721 · [email protected]
成都沸柏医药科技有限公司028-84641798 18782128315 · [email protected]
Related reactions
2 records
Compound notes
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