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Basic information
- CAS
64611-67-2- Standard SMILES
O=C(CO)c1ccc([N+](=O)[O-])cc1- InChIKey
DRGHCHSDUDQWHJ-UHFFFAOYSA-N- Molecular formula
- C8H7NO4
- Average molar mass
- 181.15 g/mol
- Monoisotopic mass
- 181.0375077
Names & identifiers
- Preferred name
- 2-Hydroxy-1-(4-nitrophenyl)ethanone
- IUPAC
- 2-hydroxy-1-(4-nitrophenyl)ethanone
- English name
- 2-Hydroxy-1-(4-nitrophenyl)-1-ethanone
- Molecular formula
- C8H7NO4
- Molecular weight
- 181.15
Names & synonyms
2-hydroxy-1-(4-nitrophenyl)ethanone64611-67-22-hydroxy-1-(4-nitrophenyl)-1-ethanone2-hydroxy-1-(4-nitrophenyl)ethan-1-oneEthanone, 2-hydroxy-1-(4-nitrophenyl)-MFCD005993852-Hydroxy-4'-nitroacetophenoneNSC249819SCHEMBL220960DTXSID70312107DRGHCHSDSCHEMBL11713734
Show more names
DRGHCHSDUDQWHJ-UHFFFAOYSA-NSBB089764AKOS0050709122-Hydroxy-1 -(4-nitrophenyl)ethanoneNSC-249819SY040384DB-116815CS-0036581
Database identifiers
- CAS
64611-67-2- PubChem CID
- 317552
- DTXSID
DTXSID70312107- Nikkaji
- J1.083.690E
Properties
Computed structural propertiesFilling in
- XLogP
- 0.9
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 203
Physicochemical properties
- Melting point
- 140 · 140-143°C
- Boiling point
- 338.4 · 338.4±17.0 °C(Predicted)
- Density
- 1.39 · 1.390±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 12.42 · 12.42±0.10(Predicted)
- form
- solid
- InChI
- InChI=1S/C8H7NO4/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-4,10H,5H2
- InChIKey
- DRGHCHSDUDQWHJ-UHFFFAOYSA-N
- SMILES
- C(=O)(C1=CC=C([N+]([O-])=O)C=C1)CO
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- WGK Germany
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
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers31 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Aladdin Scientific[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]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
天津诺康医药科技有限公司022-23989838 13810451150 · [email protected]
石家庄州昆医药科技有限公司0311-83784138 18633934202 · [email protected]
Related reactions
2 records
Compound notes
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