3,4-Dihydroxybenzaldehyde - CAS 139-85-5

Catalog:	BB008993
Product Name:	3,4-Dihydroxybenzaldehyde
CAS:	139-85-5
Synonyms:	Benzaldehyde, 3,4-dihydroxy-; Protocatechualdehyde; 1,2-Dihydroxy-4-formylbenzene; 3,4-Dihydroxybenzenecarbonal; 3,4-Dihydroxybezaldehyde; 4-Formyl-1,2-benzenediol; 4-Formyl-1,2-dihydroxybenzene; 4-Formyl-2-hydroxyphenol; 4-Formylcatechol; Catechaldehyde; NC 033; NSC 22961; Protocatechuic aldehyde; Rancinamycin IV
Application:	Anticoagulants

Technical Data

IUPAC Name:	3,4-dihydroxybenzaldehyde
Description:	Protocatechuic aldehyde, a natural phenol isolated from the outer skin of green ,can inhibit the growth of Gloeosporium musarum, a fungus which causes ripe fruit rot in the banana.Protocatechuic aldehyde has the activity of antioxidant to inhibit oxidative DNA damage and apoptosis. Protocatechuic aldehyde inhibits the phosphotransferase activity of CKII with IC(50) of about 783 microM, it may function by inhibiting oncogenic disease, at least in part, through the inhibition of CKII activity.
Molecular Weight:	138.12
Molecular Formula:	C7H6O3
Canonical SMILES:	C1=CC(=C(C=C1C=O)O)O
InChI:	InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
InChI Key:	IBGBGRVKPALMCQ-UHFFFAOYSA-N
Boiling Point:	295.4±20.0°C at 760 mmHg
Melting Point:	153°C (dec.)
Flash Point:	146.7ºC
Purity:	≥95%
Density:	1.409±0.06 g/cm3
Solubility:	Soluble in Methanol (Slightly), Water (Slightly)
Appearance:	Pale Beige to Light Brown Solid
Storage:	Store at -20°C
MDL:	MFCD00003370
LogP:	0.91030
Quality Standard:	Enterprise Standard
Refractive Index:	1.674
Stability:	Stable. Incompatible with strong bases, strong oxidizing agents.
Vapor Pressure:	0.000867mmHg at 25°C

GHS Hazard Statement:	H315 (97.92%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
29665407	20180801	3,4-Dihydroxybenzaldehyde quenches ROS and RNS and protects human blood cells from Cr(VI)-induced cytotoxicity and genotoxicity	Toxicology in vitro : an international journal published in association with BIBRA
29732668	20180506	3,4-Dihydroxybenzaldehyde lowers ROS generation and protects human red blood cells from arsenic(III) induced oxidative damage	Environmental toxicology
25582705	20150215	Protocatechuic aldehyde ameliorates experimental pulmonary fibrosis by modulating HMGB1/RAGE pathway	Toxicology and applied pharmacology
24712725	20140801	Anticancer activity of protocatechualdehyde in human breast cancer cells	Journal of medicinal food
23159608	20130104	Protocatechualdehyde possesses anti-cancer activity through downregulating cyclin D1 and HDAC2 in human colorectal cancer cells	Biochemical and biophysical research communications

Complexity:	124
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	138.031694049
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	138.031694049
Rotatable Bond Count:	1
Topological Polar Surface Area:	57.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3