4-Hydroxybenzoic acid - CAS 99-96-7

Catalog:	BB042370
Product Name:	4-Hydroxybenzoic acid
CAS:	99-96-7
Synonyms:	4-hydroxybenzoic acid
Application:	antifungal; antibacterial; antimicrobial;

Technical Data

IUPAC Name:	4-hydroxybenzoic acid
Description:	4-Hydroxybenzoic acid isolated from the herbs of Rhodiola crenulata. It has potential to as pan-HDAC inhibitors with anticancer properties and positively regulates the expression of gum cluster to promote EPS production in PXO99A.
Molecular Weight:	138.12
Molecular Formula:	C7H6O3
Canonical SMILES:	C1=CC(=CC=C1C(=O)O)O
InChI:	InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
InChI Key:	FJKROLUGYXJWQN-UHFFFAOYSA-N
Boiling Point:	336.2 ℃ at 760 mmHg
Melting Point:	214-217°C
Flash Point:	199°C
Purity:	98 %
Density:	1.46 g/cm³
Solubility:	0.04 M;5 mg/mL at 25 °C;Solubility (in 100 g of solution): 99% ethanol 38.75 g (67 °C); n-butanol 19.5 g (32.5 °C);Soluble in about 125 parts water, freely in alcohol, slightly in chloroform; soluble in ether, acetone. Practically insoluble in carbon disulfide.;In water, 5000 mg/L at 25 °C;5.0 mg/mL;slightly soluble in water; soluble in organic solvents;freely soluble (in ethanol)
Appearance:	Powder
Storage:	Store in a cool, dry place. Keep container closed when not in use.
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00002547
LogP:	1.09040
Quality Standard:	Enterprise Standard
Refractive Index:	1.53
Stability:	Stable under normal temperatures and pressures.
Vapor Pressure:	1.92e-07 mmHg;1.9X10-7 mm Hg at 25 °C /Extrapolated/

GHS Hazard Statement:	H315 (15.03%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
32664952	20200714	Weight and head circumference at birth in function of placental paraben load in Belgium: an ENVIRONAGE birth cohort study	Environmental health : a global access science source
32122340	20200302	Parameters of ovarian reserve in relation to urinary concentrations of parabens	Environmental health : a global access science source
28594102	20170901	The inhibition effects of some natural products on lactoperoxidase purified from bovine milk	Journal of biochemical and molecular toxicology
28153595	20170325	Phenolic compounds: The inhibition effect on polyol pathway enzymes	Chemico-biological interactions
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Complexity:	125
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:	1.6