Basic information
- CAS
1075-06-5- Standard SMILES
O=C(c1ccccc1)C(O)O- InChIKey
NBIBDIKAOBCFJN-UHFFFAOYSA-N- Molecular formula
- C8H8O3
- Average molar mass
- 152.15 g/mol
- Monoisotopic mass
- 152.04734412
Names & identifiers
- Preferred name
- Ethanone, 1-phenyl-, dihydroxy deriv.
- IUPAC
- 2,2-dihydroxy-1-phenylethanone
- English name
- Phenylglyoxal monohydrate
- Molecular formula
- C8H8O3
- Molecular weight
- 152.15
Names & synonyms
2,2-Dihydroxy-1-phenylethan-1-oneDioxyacetophenoneDihydroxy 1-phenylethanoneDTXSID501032251Ethanone, 1-phenyl-, dihydroxy deriv.RefChem:592531DTXCID501324208626-958-52,2-Dihydroxy-1-phenylethanone2,2-Dihydroxy-1-phenyl-ethanoneEthanone, 2,2-dihydroxy-1-phenyl-Acetophenone, 2,2-dihydroxy-
Show more names
PHENYLGLYOXALPHENYLGLYOXAL HYDRATE2,2-dihydroxy-acetophenonPhenylglyoxal hydrate 97%2,2-dihydroxyacetophenonePhenylglyoxal monohydrateP-PHENYLGLYOXAL MONOHYDRATE
NSC-249825alpha,alpha-DihydroxyacetophenonePhenylglyoxalhydrateBRN 24377416A8BDX43XDSCHEMBL157066orb1303671SCHEMBL1714628
Database identifiers
- CAS
1075-06-5、28631-86-9- PubChem CID
- 99611
- DTXSID
DTXSID501032251- UNII
- 6A8BDX43XD
- EC Number
- 626-958-5
- Nikkaji
- J888.400E
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 136
Physicochemical properties
- Melting point
- 76 · 76-79 °C(lit.)
- Boiling point
- 142 °C125 · 142 °C125 mm Hg(lit.)
- Density
- 1.1603 · 1.1603 (rough estimate)
- refractive index
- 1.512 · 1.5120 (estimate)
- Flash point
- 142 °C/125mm · 142°C/125mm
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 95 % · 95% ethanol: soluble5%, clear to very slightly hazy, colorless to light yellow
- pka
- 10.97 · 10.97±0.41(Predicted)
- form
- Powder
- color
- White to light yellow or pinkish
- Water Solubility
- Partly miscible with water.
- BRN
- 1854721 · 1854721
- InChI
- 1S/C8H6O2.H2O/c9-6-8(10)7-4-2-1-3-5-7;/h1-6H;1H2
- InChIKey
- YQBLQKZERMAVDO-UHFFFAOYSA-N
- SMILES
- [H]O[H].[H]C(=O)C(=O)c1ccccc1
- CAS DataBase Reference
- 1075 · 1075-06-5(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 301 · P301+P312+P330-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 22 · 22-26-36
- WGK Germany
- 3 · 3
- RTECS
- 3260000 · MD3260000
- HS Code
- 2914.4 · 2914.40.4000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Toxicity
- 50 · mouse,LD50,oral,500mg/kg (500mg/kg),Journal of Medicinal and Pharmaceutical Chemistry. Vol. 1, Pg. 365, 1959.
Safety & regulation
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)
Aggregated GHS information provided per 43 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 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- rtecs
- MD3260000
- hs_code
- 2914.40.4000
- Toxicity
- mouse,LD50,oral,500mg/kg (500mg/kg),Journal of Medicinal and Pharmaceutical Chemistry. Vol. 1, Pg. 365, 1959.
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P301+P312+P330-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
UsesPhenylglyoxal monohydrate was used to modify pig muscle carbonic anhydraseIII and as a specific reagent for arginine groups. It was also used to prepare pyrrolinone and furan derivatives and as as a chemiluminescent reagent for the determination of purines.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
7 records
Compound notes
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