Basic information
- CAS
6159-25-7- Standard SMILES
CC(=O)C(=O)c1ccc([N+](=O)[O-])cc1- InChIKey
WCQBWJSIZYUMDJ-UHFFFAOYSA-N- Molecular formula
- C9H7NO4
- Average molar mass
- 193.16 g/mol
- Monoisotopic mass
- 193.0375077
Names & identifiers
- Preferred name
- 1-(4-Nitrophenyl)propane-1,2-dione
- IUPAC
- 1-(4-nitrophenyl)propane-1,2-dione
- English name
- 1-(4-Nitrophenyl)-1,2-propanedione
- Molecular formula
- C9H7NO4
- Molecular weight
- 193.16
Names & synonyms
1-(4-nitrophenyl)propane-1,2-dioneDTXSID50977177RefChem:425986DTXCID001404536674-246-86159-25-71-(4-nitrophenyl)-1,2-propanedioneLKU5UFK9DJMFCD018828761,2-Propanedione, 1-(p-nitrophenyl)-1,2-Propanedione, 1-(4-nitrophenyl)-NSC-65586
Show more names
LABOTEST-BB LT006453534-(2-Oxopropanoyl)nitrobenzene1-(4-NITROPHENYL)-1,2-PROPANDIONE1-(4-Nitrophenyl)propane-1,2-dione 95+%
NSC65586NSC 65586UNII-LKU5UFK9DJNCIOpen2_000265SCHEMBL25250240ALBB-033353SBB058085AKOS006227766
Database identifiers
- CAS
6159-25-7- PubChem CID
- 96288
- DTXSID
DTXSID50977177- UNII
- LKU5UFK9DJ
- EC Number
- 674-246-8
- Nikkaji
- J2.308.546A
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 80 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 260
Physicochemical properties
- Melting point
- 86 · 86-88
- Boiling point
- 52 · 52-54°C/0.05mm
- Density
- 1.319 · 1.319±0.06 g/cm3(Predicted)
- form
- powder
- color
- Yellow
- CAS DataBase Reference
- 6159 · 6159-25-7(CAS DataBase Reference)
- FDA UNII
- 5 UFK9DJ · LKU5UFK9DJ
- NIST Chemistry Reference
- 1 · 1,2-Propanedione, 1-(p-nitrophenyl)-(6159-25-7)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335
- Precautionary statements
- 233 · P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- HS Code
- 2902900000 · 2902900000
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 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P317, P302+P352, P304+P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- hs_code
- 2902900000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Precautionary statements
- P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
Chemistry & industry
Suppliers11 total
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
上海波以尔化工有限公司021-50182298 021-50180596 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
重庆卡兰医药有限公司[email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
郑州研德生物科技有限公司13298105281 · [email protected]
上海信旗医药科技有限公司+86-21-54098501 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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