Phenyl phosphate

HCID 12793CAS 701-64-4

기본 정보

표준 SMILES
O=P(O)(O)Oc1ccccc1
InChIKey
CMPQUABWPXYYSH-UHFFFAOYSA-N
분자식
C6H7O4P
평균 분자량
174.09 g/mol
단동위원소 질량
174.00819533

개요

Phenyl phosphate is an aryl phosphate resulting from the mono-esterification of phosphoric acid with phenol. It has a role as a mouse metabolite. It is a conjugate acid of a phenyl phosphate(2-).

이름 및 식별자

우선 이름
Phenyl phosphate
IUPAC
phenyl dihydrogen phosphate
영어명
PHENYLPHOSPHORIC ACID
분자식
C6H7O4P
분자량
174.09

이름 및 동의어

Phenyl dihydrogen phosphatePhenylphosphate701-64-4Phenyl phosphatePhosphoric acid, monophenyl esterMONOPHENYL PHOSPHATEmonophenylphosphatePhenolic phosphateDTXSID604498175M88J863EDTXCID4024981CHEBI:37548
이름 더 보기
Phenyl acid phosphatePA 75AURORA KA-1620Phenyl Phosphate >PHENYLPHOSPHORIC ACIDPhosphoric acid phenyl
RefChem:861812211-857-7Phenylphosphoric acidphenol phosphateMFCD00058970Dihydrogen Phenyl PhosphateCHEMBL26128phenoxyphosphonic acid

데이터베이스 식별자

CAS
701-64-4
PubChem CID
12793
DTXSID
DTXSID6044981
ChEMBL
CHEMBL26128
ChEBI
CHEBI:37548
UNII
75M88J863E
EC Number
211-857-7
Nikkaji
J32.914B

물성

구조 계산 물성

XLogP
0.3
극성 표면적
66.8 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
4
회전 가능 결합 수
2
무거운 원자 수
11

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15
OdorCharacteristic odor
Density1.14 (Water = 1)
ViscositySlightly thicker than water
Color/FormClear, colorless liquid
SolubilityIn water, approximately 1%

물리화학적 성질

녹는점
97 °C · 97°C
끓는 점
346.9 · 346.9±25.0 °C(Predicted)
밀도
1.499 · 1.499±0.06 g/cm3(Predicted)
용해도
메탄올에 용해됨
물리적 상태
powder to crystal
산도 계수 (pKa)
1.25 · 1.25±0.30(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 6.2% (5 of 80) of reports.

Danger

H314 (42.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 80 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

유해성 정보

Regulatory Information · 3건

Chemical: Phosphoric acid, monophenyl ester

Phosphoric acid, monophenyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phosphoric acid, monophenyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Phosphoric acid, monophenyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Toxic Combustion ProductsHazardous decomposition products formed under fire conditions - Carbon oxides, oxides of phosphorus.
Hazard Classes and CategoriesSkin Corr. 1B (42.5%)
Hazardous Reactivities and IncompatibilitiesIncompatible materials: Strong oxidizing agents.

안전 및 보호

Fire Fighting Procedures · 2건

Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.

Advice for firefighters: Wear self-contained breathing apparatus for firefighting if necessary.

Storage ConditionsKeep container tightly closed in a dry and well-ventilated place.
Cleanup Methods · 1건

ACCIDENTAL RELEASE MEASURES: Personal precautions, protective equipment and emergency procedures: Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Avoid breathing dust. Environmental precautions: Do not let product enter drains. Methods and materials for containment and cleaning up: Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed containers for disposal.

Disposal Methods · 2건

SRP: 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 air, soil or water; effects on animal, aquatic and plant life; and conformance with environmental and public health regulations. If it is possible or reasonable use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination.

Product: Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed professional waste disposal service to dispose of this material. Contaminated packaging: Dispose of as unused product.

Preventive Measures · 5건

ACCIDENTAL RELEASE MEASURES: Personal precautions, protective equipment and emergency procedures: Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Avoid breathing dust. Environmental precautions: Do not let product enter drains.

Precautions for safe handling: Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Further processing of solid materials may result in the formation of combustible dusts. The potential for combustible dust formation should be taken into consideration before additional processing occurs. Provide appropriate exhaust ventilation at places where dust is formed.

Appropriate engineering controls: Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

Gloves must be inspected prior to use. Use proper glove removal technique (without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands.

SRP: Local exhaust ventilation should be applied wherever there is an incidence of point source emissions or dispersion of regulated contaminants in the work area. Ventilation control of the contaminant as close to its point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants. Ensure that the local ventilation moves the contaminant away from the worker.

Personal Protective Equipment (PPE) · 4건

Eye/face protection: Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection: Handle with gloves.

Body Protection: Impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace.

Respiratory protection: For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator. For higher level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU).

독성 정보

Body BurdenPhenyl phosphate was reported at a 95 percentile concentration of 4 ug/L in 19 urine samples from males and females ranging in age from 14-85 yrs, residing in Germany(1).
Toxicity Summary · 1건

IDENTIFICATION AND USE: Phenylphosphate is a clear colorless liquid with a characteristic odor. It is used as a catalyst for resin manufacture and paint manufacture. HUMAN STUDIES: There are no data available. ANIMAL STUDIES: There are no data available.

Ongoing Test Status · 1건

EPA has released the Interactive Chemical Safety for Sustainability (iCSS) Dashboard. The iCSS Dashboard provides an interactive tool to explore rapid, automated (or in vitro high-throughput) chemical screening data generated by the Toxicity Forecaster (ToxCast) project and the federal Toxicity Testing in the 21st century (Tox21) collaboration. /The title compound was tested by ToxCast and/or Tox21 assays/[USEPA; ICSS Dashboard Application; Available from, as of August 9, 2018: http://actor.epa.gov/dashboard/]

Artificial Pollution SourcesPhenyl phosphate's production and use as a catalyst for resin and paint manufacturing(1) may result in its release to the environment through various waste streams(SRC).
Probable Routes of Human Exposure · 1건

According to the 2016 TSCA Inventory Update Reporting data, 2 reporting facilities estimate the number of persons reasonably likely to be exposed in the manufacturing, processing, or use of phenylphosphatein the United States may be as low as 10 workers up to 50 workers per plant; the data may be greatly underestimated due to confidential business information (CBI) or unknown values(1).

Antidote and Emergency Treatment · 3건

/SRP:/ Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand-valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR if necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Organic acids and related compounds/

/SRP:/ Basic treatment: Establish a patent airway (oropharyngeal or nasopharyngeal airway, if needed). Suction if necessary. Watch for signs of respiratory insufficiency and assist respirations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with 0.9% saline (NS) during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 mL/kg up to 200 mL of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. Activated charcoal is not effective ... . Do not attempt to neutralize, because of exothermic reaction. Cover skin burns with dry, sterile dressings after decontamination ... . /Organic acids and related compounds/

/SRP:/ Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in severe respiratory distress. Early intubation, at the first sign of upper airway obstruction, may be necessary. Positive-pressure ventilation techniques with a bag-valve-mask device may be beneficial. Consider drug therapy for pulmonary edema ... . Consider administering a beta agonist such as albuterol for severe bronchospasm ... . Monitor cardiac rhythm and treat arrhythmias as necessary ... . Start IV administration of D5W /SRP: "To keep open", minimal flow rate/. Use 0.9% saline (NS) or lactated Ringer's (LR) if signs of hypovolemia are present. For hypotension with signs of hypovolemia, administer fluid cautiously. Consider vasopressors if patient is hypotensive with a normal fluid volume. Watch for signs of fluid overload ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Organic acids and related compounds/

안전 데이터

wgk
WGK 3
tsca
TSCA listed
rtecs
SZ9652500
ridadr
3261
HS 번호
2931900090
risk_code
34-36/38

화학 및 산업

약리 정보

Metabolism/Metabolites · 2건

Anaerobic phenol degradation has been shown to proceed via carboxylation of phenol to 4-hydroxybenzoate. However, in vitro the carboxylating enzyme was inactive with phenol; only phenylphosphate (phosphoric acid monophenyl ester) was readily carboxylated. We demonstrate in a denitrifying Pseudomonas strain that phenylphosphate is the first detectable product formed from phenol in whole cells and that subsequent phenylphosphate consumption parallels 4-hydroxybenzoate formation. These kinetics are consistent with phosphorylation being the first step in anaerobic phenol degradation. Various cosubstrates failed so far to act as phosphoryl donor for net phosphorylation of phenol in cell extracts. Yet, cells anaerobically grown with phenol contained an enzyme that catalyzed an isotope exchange between [U-14C]phenol and phenylphosphate. This transphosphorylation activity was anaerobically induced by phenol but was stable under aerobic conditions and required Mn2+ and polyethylene glycol. Activity was optimal at pH 5.5 and half-maximal with 0.6 mM Mn2+, 0.2 mM phenylphosphate, and 1 mM phenol. It is proposed that the phenol exchange/transphosphorylation reaction is catalyzed as partial reaction by an inducible phenol phosphorylating enzyme. The isotope exchange demands that a phosphorylated enzyme was formed in the course of the reaction, which might be similar to the phosphotransferase system of sugar transport.

The anaerobic metabolism of phenol in the beta-proteobacterium Thauera aromatica proceeds via para-carboxylation of phenol (biological Kolbe-Schmitt carboxylation). In the first step, phenol is converted to phenylphosphate which is then carboxylated to 4-hydroxybenzoate in the second step. Phenylphosphate formation is catalyzed by the novel enzyme phenylphosphate synthase, which was studied. Phenylphosphate synthase consists of three proteins whose genes are located adjacent to each other on the phenol operon and were overproduced in Escherichia coli. The promoter region and operon structure of the phenol gene cluster were investigated. Protein 1 (70 kDa) resembles the central part of classical phosphoenolpyruvate synthase which contains a conserved histidine residue. It catalyzes the exchange of free [(14)C]phenol and the phenol moiety of phenylphosphate but not the phosphorylation of phenol. Phosphorylation of phenol requires protein 1, MgATP, and another protein, protein 2 (40 kDa), which resembles the N-terminal part of phosphoenol pyruvate synthase. Proteins 1 and 2 catalyze the following reaction: phenol + MgATP + H(2)O-->phenylphosphate + MgAMP + orthophosphate. The phosphoryl group in phenylphosphate is derived from the beta-phosphate group of ATP. The free energy of ATP hydrolysis obviously favors the trapping of phenol (K(m), 0.04 mM), even at a low ambient substrate concentration. The reaction is stimulated severalfold by another protein, protein 3 (24 kDa), which contains two cystathionine-beta-synthase domains of unknown function but does not show significant overall similarity to known proteins. The molecular and catalytic features of phenylphosphate synthase resemble those of phosphoenolpyruvate synthase, albeit with interesting modifications.

용도 및 제조

UsesCatalyst for resin manufacture; paint manufacture
U.S. Production · 2건

2023: 125,000 lb

Non-confidential 2016 Chemical Data Reporting (CDR) information on the production and use of chemicals manufactured or imported into the United States. Chemical: Phosphoric acid, monophenyl ester:

Consumer UsesSurfactant (surface active agent)
Industry UsesSurfactant (surface active agent)
General Manufacturing Information · 2건

Paint and Coating Manufacturing

Phosphoric acid, monophenyl ester: ACTIVE

응용 분야

용도Phenyl Phosphate can be used to stain membranes and other biological structures.

공급사50 곳

陕西凯尔凯医药科技有限公司029-2148545164 17392779578 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
河南萨克斯生物科技有限公司13803717460 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]

추가 설명

정의ChEBI: An aryl phosphate resulting from the mono-esterification of phosphoric acid with phenol.

관련 반응

1건

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