Basic information
- CAS
75055-73-1- Standard SMILES
CC(=O)CC(=O)c1ccncc1- InChIKey
BZZPMCZQQJWNTB-UHFFFAOYSA-N- Molecular formula
- C9H9NO2
- Average molar mass
- 163.17 g/mol
- Monoisotopic mass
- 163.06332853
Names & identifiers
- Preferred name
- 1-(Pyridin-4-yl)butane-1,3-dione
- IUPAC
- 1-pyridin-4-ylbutane-1,3-dione
- English name
- 1-(4-Pyridinyl)-1,3-butanedione
- Molecular formula
- C9H9NO2
- Molecular weight
- 163.17
Names & synonyms
1-(pyridin-4-yl)butane-1,3-dione75055-73-1DTXSID30497348RefChem:227088DTXCID30448158861-480-21-(4-PYRIDINYL)-1,3-BUTANEDIONE1-pyridin-4-ylbutane-1,3-dione1-(4-pyridyl)-1,3-butanedioneMFCD074380221,3-Butanedione,1-(4-pyridinyl)-1-(4-pyridyl)butane-1,3-dione
Show more names
4-Acetoacetylpyridine1-(PYRIDIN-4-YL)BUTANE-1,3-DIONE(WXC08134)
4-(1,3-dioxobutyl)pyridineSCHEMBL3108729BZZPMCZQQJWNTB-UHFFFAOYSA-NADA05573AKOS009234350AS-61022SY013046DB-015531
Database identifiers
- CAS
75055-73-1- PubChem CID
- 12418330
- DTXSID
DTXSID30497348- EC Number
- 861-480-2
- Nikkaji
- J35.755C
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 47 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 183
Physicochemical properties
- Melting point
- 66 · 66-67℃
- Boiling point
- 291 ℃ · 291℃
- Density
- 1.13 · 1.130
- refractive index
- 1.53 · 1.5300 (estimate)
- Flash point
- 134 ℃ · 134℃
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 7.47 · 7.47±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (50%): 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)
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 (50%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers18 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
Aladdin Scientific[email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海旭晗化学科技有限公司15921303235 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
上海瀚思化工有限公司17717618050 · [email protected]
上海林栎生物科技有限公司13761635123 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
Related reactions
2 records
Compound notes
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