Phenylglyoxal hydrate - CAS 1075-06-5

Technical Data

IUPAC Name:	2,2-dihydroxy-1-phenylethanone
Description:	Phenylglyoxal is a potent inhibitor of mitochondrial aldehyde dehydrogenase. It reacts with arginine residues in purified Hageman factor (HF, Factor XII) and causes inhibition of its coagulant properties.
Molecular Weight:	134.13
Molecular Formula:	C8H6O2
Canonical SMILES:	C1=CC=C(C=C1)C(=O)C(O)O
InChI:	InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,8,10-11H
InChI Key:	NBIBDIKAOBCFJN-UHFFFAOYSA-N
Boiling Point:	142 ℃ / 125 mmHg (lit.)
Density:	1.307 g/cm³
Solubility:	(3,4-isomer) insoluble to slightly soluble in water; (2,5-isomer) slightly soluble in water; (3,5-isomer) soluble in water
Appearance:	White to light yellow powder
LogP:	1.00390

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	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
Signal Word:	Warning

Complexity:	136
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	152.047344113
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	152.047344113
Rotatable Bond Count:	2
Topological Polar Surface Area:	57.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5