Phthalic acid - CAS 88-99-3

Catalog:	BB039296
Product Name:	Phthalic acid
CAS:	88-99-3
Synonyms:	phthalic acid
Application:	Used as an analytical and laboratory reagent and to make medicines, dyes, phenolphthalein, phthalimide, anthranilic acid, and synthetic perfumes.

Technical Data

IUPAC Name:	phthalic acid
Description:	Phthalic acid (CAS# 88-99-3) is a useful research chemical.
Molecular Weight:	166.13
Molecular Formula:	C8H6O4
Canonical SMILES:	C1=CC=C(C(=C1)C(=O)O)C(=O)O
InChI:	InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChI Key:	XNGIFLGASWRNHJ-UHFFFAOYSA-N
Boiling Point:	378.274 °C at 760 mmHg
Melting Point:	200-205 °C
Flash Point:	168 °C
Purity:	95 %
Density:	1.451 g/cm³
Solubility:	less than 1 mg/mL at 68° F (NTP, 1992);0.04 M;Soluble in alcohol; sparingly soluble in ether;1 g dissolves in 160 ml water, 10 ml alc, 205 ml ether, 5.3 ml methanol; practically insol in chloroform;In water, 6,965 mg/L at 25 °C;7.01 mg/mL at 25 °C;Solubility in water, g/100ml at 25 °C: 0.625 (poor)
Appearance:	White crystals
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00002467
LogP:	1.08300
Refractive Index:	1.5100 (estimate)
Stability:	Stable. Combustible. Incompatible with strong oxidizing agents.
Vapor Pressure:	6.36e-07 mmHg;6.36X10-7 mm Hg at 25 °C

GHS Hazard Statement:	H315 (96.4%): 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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WO-2021117911-A1	Vermicompost production method	20210129
US-10934384-B1	Polyurethane elastomer compositions, and processes thereof	20200909
US-10934385-B1	Polyurethane elastomers, bio-additive foam compositions	20200909
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US-10980756-B1	Methods of treatment	20200316

PMID	Publication Date	Title	Journal
34175954	20210830	Mono-n-Butyl Phthalate Distributes to the Mouse Ovary and Liver and Alters the Expression of Phthalate-Metabolizing Enzymes in Both Tissues	Toxicological sciences : an official journal of the Society of Toxicology
33983380	20210803	Genomic and Hormonal Biomarkers of Phthalate-Induced Male Rat Reproductive Developmental Toxicity Part II: A Targeted RT-qPCR Array Approach That Defines a Unique Adverse Outcome Pathway	Toxicological sciences : an official journal of the Society of Toxicology
33331133	20210501	Ginsenoside Rg1 ameliorates reproductive function injury in C57BL/6J mice induced by di-N-butyl-phthalate	Environmental toxicology
33316053	20210128	Ovulation is Inhibited by an Environmentally Relevant Phthalate Mixture in Mouse Antral Follicles In Vitro	Toxicological sciences : an official journal of the Society of Toxicology
32255618	20200505	Evaluation of Microbiome-Host Relationships in the Zebrafish Gastrointestinal System Reveals Adaptive Immunity Is a Target of Bis(2-ethylhexyl) Phthalate (DEHP) Exposure	Environmental science & technology

Complexity:	177
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	166.02660867
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	166.02660867
Rotatable Bond Count:	2
Topological Polar Surface Area:	74.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7