Phenylglyoxylic Acid

HCID 11915CAS 611-73-4
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)C(=O)c1ccccc1
InChIKey
FAQJJMHZNSSFSM-UHFFFAOYSA-N
Molecular formula
C8H6O3
Average molar mass
150.13 g/mol
Monoisotopic mass
150.03169405

Names & identifiers

Preferred name
Phenylglyoxylic Acid
IUPAC
2-oxo-2-phenylacetic acid
English name
Benzoylformic acid
Molecular formula
C8H6O3
Molecular weight
150.13

Names & synonyms

BENZOYLFORMIC ACIDPhenylglyoxylic acid611-73-42-Oxo-2-phenylacetic acidOxophenylacetic acidBenzeneglyoxylic acidPhenyloxoacetic acidPhenylgloxylic acid2-Phenylethanoic acidPhenylglyoxalatealpha-Ketophenylacetic acidGlyoxylic acid, phenyl-
Show more names
Phenylglyoxalic acidGlycopyrronium Bromide EP Impurity BCaa 0869Lfc 1849Benzoylformatealpha-KetophenylPhenylglyoxylateAcetophenone acid
alpha-Oxobenzeneacetic acidFormic acid, benzoyl-Benzeneacetic acid, alpha-oxo-alpha-Oxo-benzeneacetic acid2PZL5A0W0MNSC-28293CHEBI:18280DTXSID80209993

Database identifiers

CAS
611-73-4
PubChem CID
11915
DTXSID
DTXSID80209993
ChEMBL
CHEMBL950
ChEBI
CHEBI:18280
UNII
2PZL5A0W0M
EC Number
210-278-7
Nikkaji
J2.992K

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
54.4 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
11

Experimental & physicochemical properties

Solubility · 2 items

920000

920.0 mg/mL at 0 °C

Boiling Point163
Melting Point · 2 items

66

66 °C

Physical Description · 2 items

Light yellow crystalline solid; [Sigma-Aldrich MSDS]

Solid

Physicochemical properties

Melting point
62 · 62-65 °C(lit.)
Boiling point
84 °C0.1 · 84 °C0.1 mm Hg
Density
1.38 · 1.38
refractive index
1.45 · 1.4500 (estimate)
Flash point
147 · 147-151°C/12mm
storage temp.
Keep in dark place,Inert atmosphere,Room temperature

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (94.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazards SummaryIntravenous LD50 (mouse) = 180 mg/kg; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (98%)；Eye Irrit. 2A (98%)；STOT SE 3 (94.1%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
rtecs
DA1480000
hs_code
29183000
Toxicity
LD50 ivn-mus: 180 mg/kg CSLNX* NX#04110
risk_code
36/37/38

Chemistry & industry

Uses & manufacturing

UsesStyrene metabolite. [ChemIDplus]
Applications · 2 items

UsesPhenylglyoxylic Acid (cas# 611-73-4) is a compound useful in organic synthesis.

UsesPhenylglyoxylic acid can be used as a precursor in the synthesis of: O-acyl acetanilides by decarboxylative o-acylation of acetanilides using Pd catalyst.Phenylhydroxycarbene by high-vacuum flash pyrolysis.2-arylbenzothiazoles by reacting with o-aminothiophenol using ammonium niobium oxalate (ANO) as a catalyst.3-aryl-2H-benzo[b][1,4]benzoxazin-2-ones by treating with o-aminophenol in the presence of ammonium niobium oxalate catalyst.2-aryl benzothiazoles through potassium persulfate (K2S2O8)-mediated oxidative condensation of benzothiazoles.

Upstream & downstream products

Upstream raw materials

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

Additional notes

DefinitionChEBI: A 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehyde hydrogen is substituted by a phenyl group.

Related reactions

96 records
New reaction record

Linked notes

Loading…