Basic information
- CAS
3594-37-4- Standard SMILES
CC(=O)CC(=O)c1cccnc1- InChIKey
OVPXWZQQDUKDFN-UHFFFAOYSA-N- Molecular formula
- C9H9NO2
- Average molar mass
- 163.17 g/mol
- Monoisotopic mass
- 163.06332853
Names & identifiers
- Preferred name
- 1-(Pyridin-3-yl)butane-1,3-dione
- IUPAC
- 1-pyridin-3-ylbutane-1,3-dione
- English name
- 3-Acetoacetylpyridine
- Molecular formula
- C9H9NO2
- Molecular weight
- 163.17
Names & synonyms
1-(Pyridin-3-yl)butane-1,3-dione1-(3-Pyridinyl)-1,3-butanedioneRefChem:428549853-884-23594-37-4Nicotinoylacetone1-pyridin-3-ylbutane-1,3-dione1,3-Butanedione, 1-(3-pyridinyl)-1-nicotinoylacetoneMFCD020108411-(3-Pyridyl)-1,3-butanedione1,3-Butanedione, 1-(3-pyridyl)-
Show more names
NSC 1742821-(Pyridin-3-yl)butane-1,3-dione - [P93875]
1-(3-pyridyl)butane-1,3-dione3-AcetoacetylpyridineNSC-174282nicotinoyl-acetoneNSC174282BAZ3D43VXZ1, 1-(3-pyridinyl)-1, 1-(3-pyridyl)-
Database identifiers
- CAS
3594-37-4- PubChem CID
- 300160
- DTXSID
DTXSID60306151- UNII
- BAZ3D43VXZ
- EC Number
- 853-884-2
- Nikkaji
- J79.820G
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 47 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 189
Physicochemical properties
- Melting point
- 84 · 84-86℃
- Boiling point
- 290.25 °C · 290.25°C (rough estimate)
- Density
- 1.13 · 1.130
- refractive index
- 1.53 · 1.5300 (estimate)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H302-H315
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-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, 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
- H335-H319-H302-H315
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers16 total
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
上海旭晗化学科技有限公司15921303235 · [email protected]
长沙博诺新材料科技有限公司18191076804 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
白银乐天园化学有限责任公司0943-8627236 18194330484 · [email protected]
西安敏则医药科技有限公司13981836672 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Hefei Hirisun Pharmatech Co., Ltd+8615056975894 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
合肥钼凯医药科技有限公司18130062233 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD
Related reactions
14 records
Compound notes
Loading…