Basic information
- CAS
4996-22-9- Standard SMILES
O=C(c1ccc([N+](=O)[O-])cc1)C(O)O- InChIKey
DUGSDYIJZMWGNA-UHFFFAOYSA-N- Molecular formula
- C8H7NO5
- Average molar mass
- 197.14 g/mol
- Monoisotopic mass
- 197.03242232
Names & identifiers
- Preferred name
- 2,2-Dihydroxy-1-(4-nitrophenyl)ethanone
- IUPAC
- 2,2-dihydroxy-1-(4-nitrophenyl)ethanone
- English name
- 4-Nitrophenylglyoxal hydrate
- Molecular formula
- C8H7NO5
- Molecular weight
- 197.14
Names & synonyms
2,2-dihydroxy-1-(4-nitrophenyl)ethanoneNSC131639SCHEMBL5225042,2-dihydroxy-1-(4-nitrophenyl)ethan-1-oneDTXSID90964480MFCD05900491AKOS002787563NSC-131639DS-3473CS-0042928D71261SY104051
Show more names
4-NITROPHENYLGLYOXAL H2O4-Nitrophenylglyoxal hydrate4-Nitrophenylglyoxal hydrate 95%4-NITROPHENYLGLYOXAL HYDRATE, 95+%2-(4-Nitrophenyl)-2-oxoacetaldehydehydrateEthanone, 2,2-dihydroxy-1-(4-nitrophenyl)-(4-Nitrophenyl)(oxo)acetaldehyde hydrate, 4-(Oxoacetyl)nitrobenzene hydrate
A827906F076618
Database identifiers
- CAS
4996-22-9- PubChem CID
- 280202
- DTXSID
DTXSID90964480- Nikkaji
- J2.165.086B
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 226
Physicochemical properties
- Melting point
- 97 · 97-100 °C
- Boiling point
- 356.7 · 356.7±27.0 °C(Predicted)
- Density
- 1.537 · 1.537±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 10.16 · 10.16±0.41(Predicted)
- Appearance
- Off-white to light yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- Hazard Codes
- Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37/39
- Hazard Note
- Irritant
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers29 total
上海康恩博科技有限公司（科小研试剂）400-1388-521 17673770086 · [email protected]
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]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海恩诺生物科技有限公司+86 (21) 6435-5022
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
赛纳斯特化学（欢迎点击联系）021-60343070
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
聊城莱博特生物医药科技有限公司0635-893290 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
嘉兴市浙嘉生物科技有限公司0573-85609002 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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