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4-Hydroxybenzoic acid(CAS No. 99-96-7)

4-Hydroxybenzoic acid C7H6O3 (cas 99-96-7) Molecular Structure

99-96-7 Structure

Identification and Related Records

【Name】
4-Hydroxybenzoic acid
【Iupac name】
4-hydroxybenzoic acid
【CAS Registry number】
99-96-7
【Synonyms】
4-Hydroxybenzoic acid/p-Hydroxybenzoic acid
P-OXYBENZOIC ACID
para hydroxy benzoic acid
P-hydroxybenzoic acid
【EINECS(EC#)】
202-804-9
【Molecular Formula】
C7H6O3 (Products with the same molecular formula)
【Molecular Weight】
138.12
【Inchi】
InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
【InChIKey】
FJKROLUGYXJWQN-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=CC=C1C(=O)O)O
【MOL File】
99-96-7.mol

Chemical and Physical Properties

【Appearance】
White to beige crystalline powder
【Density】
1,46 g/cm3
【Melting Point】
214-217℃
【Boiling Point】
336.2 °C at 760 mmHg
【Refractive Index】
1.53
【Flash Point】
199℃
【Water】
5 g/L (20℃)
【Solubilities】
Water solubility: 5 g/L (20 °C)
【Color/Form】
White granular crystalline powder consisting of monoclinic prisms
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29182930
【Storage temp】
Store in a cool, dry place. Keep container closed when not in use.
【Spectral properties】
MASS: 65111 (NIST/EPA/MSDC Mass Spectral Database, 1990 Version)
IR: 2237 (Coblentz Society spectral collection)
UV: 3277 (Sadtler Research Laboratories spectral collection
1H NMR: 3160 (Sadtler Research Laboratories spectral collection)
【Computed Properties】
Molecular Weight:138.12074 [g/mol]
Molecular Formula:C7H6O3
XLogP3:1.6
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:1
Tautomer Count:4
Exact Mass:138.031694
MonoIsotopic Mass:138.031694
Topological Polar Surface Area:57.5
Heavy Atom Count:10
Formal Charge:0
Complexity:125
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S37/39
【Safety】

Hazard Codes:?IrritantXi
Risk Statements: 36-36/37/38?
R36:Irritating to eyes.?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37/39-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.?
S37/39:Wear suitable gloves and eye/face protection.

【PackingGroup 】
Z01
【Transport】
25kgs
【Specification】

?4-Hydroxybenzoic acid , its cas register number is 99-96-7. It also can be called 4-Hydroxybenzenecarboxylic acid ; Benzoic acid, 4-hydroxy- ; and 4-Hydroxy-benzoesaeure . It is hazardous, so the first aid measures and others should be known. Such as: When on the skin: first, should flush skin with plenty of water immediately for at least 15 minutes while removing contaminated clothing. Secondly, get medical aid. Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Then get medical aid soon. While, it's inhaled: Remove from exposure and move to fresh air immediately. Give artificial respiration while not breathing. When breathing is difficult, give oxygen. And as soon as to get medical aid. Then you have the ingesting of the product: Wash mouth out with water, and get medical aid immediately.
In addition, 4-Hydroxybenzoic acid (CAS NO.99-96-7) could be stable under normal temperatures and pressures. It is not compatible with strong oxidizing agents, and you must not take it with incompatible materials. And also prevent it to broken down into hazardous decomposition products: irritating and toxic fumes and gases. hydrogen chloride, carbon monoxide, carbon dioxide.

【Octanol/Water Partition Coefficient】
log Kow=1.58
【Disposal Methods】
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

4-Hydroxybenzoic acid can... be obtained by isomerization of dipotassium salicylate at temperatures up to 240 deg C and under carbon dioxide pressure (slightly above atmospheric pressure), or by oxidation of the alkali-metal salt of p-cresol on metal oxides at 260-270 deg C. Reaction of phenol with tetrachloromethane in the presence of alkali produces salicylic acid as the main product and smaller amounts of 4-hydroxybenzoic acid.
4-Hydroxybenzoic acid is produced by carboxylation of potassium phenolate above 220 deg C and with a carbon dioxide pressure of 0.45 MPa. The yield fo 4-hydroxybenzoic acid (partly present as the dipotassium salt) is 80% of the theoretical amount in which the conversion of phenolate is 60%.
Interaction of 1-aminobenzoic acid and nitrous acid.
【Usage】

Acetylsalicylic Acid Impurity A

Biomedical Effects and Toxicity

【Biomedical Effects and Toxicity】
...Groups of 4-8 rabbits were given 4-hydroxybenzoic acid at a dose of 100, 250, 500, 1000, or 1500 mg/kg bw by gavage every 3-7 days. Urine was collected continuously and analysed for metabolites. The total urinary recovery of the test material ranged from 84% to 104%. Glucuronic acid and sulfate conjugates were also detected in the urine, at 10-35% and 4-7%, respectively. The concentrations of all the metabolites returned to background values within 24 hr after dosing.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), Koc values of 142, 20, and 14(2), indicate that 4-hydroxybenzoic acid is expected to have high to very high mobility in soil(SRC). Volatilization of 4-hydroxybenzoic acid from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 7.2X10-12 atm-cu m/mole(SRC), derived from its vapor pressure, 1.9X10-7 mm Hg(3), and water solubility, 5000 mg/L(4). In addition, the pKa of 4-hydroxybenzoic acid is 4.54(5), indicating that this compound will primarily exist in anion form in the environment and will not volatilize from moist soil surfaces(SRC). 4-Hydroxybenzoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its extrapolated vapor pressure value(3). Biodegradation of 4-hydroxybenzoic acid is expected to occur in aerobic and anaerobic soil environments based on both screening and microcosm studies (SRC). In aquifer sediment, from 34 to 70% mineralization was reported under aerobic conditions in 6 days(6). Under anaerobic conditions, 4-hydroxybenzoic acid was completely degraded in river sediments within 23 to 59 days(7).
AQUATIC FATE: Based on a classification scheme(1), Koc values of 142, 20, and 14(2)indicate that 4-hydroxybenzoic acid is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 7.2X10-12 atm-cu m/mole(SRC), derived from its vapor pressure, 1.9X10-7 mm Hg(4) and water solubility, 5000 mg/L(5). The pKa of 4-hydroxybenzoic acid is 4.54(9), indicating that this compound will primarily exist in anion form and anions generally do not adsorb more strongly to suspended solids and sediment than their neutral counterparts(6). According to a classification scheme(7), an estimated BCF of 9(SRC), from its log Kow(8) and a regression-derived equation(3), suggests the potential for bioconcentration in aquatic organisms is low (SRC). Biodegradation of 4-hydroxybenzoic acid is expected to occur in aerobic and anaerobic aquatic environments based on both screening and microcosm studies (SRC). In aquifer sediment, from 34 to 70% mineralization was reported under aerobic conditions in 6 days(10). Under anaerobic conditions, 4-hydroxybenzoic acid was completely degraded in river sediments within 23 to 59 days(11).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 4-hydroxybenzoic acid, which has an extrapolated vapor pressure of 1.9X10-7 mm Hg at 25 deg C(2), is expected to exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase 4-hydroxybenzoic acid is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 30 hours(SRC), calculated from its rate constant of 1.3X10-11 cu cm/molecule-sec at 25 deg C(SRC) that was derived using a structure estimation method(3). Particulate-phase 4-hydroxybenzoic acid may be removed from the air by wet and dry deposition(SRC).

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