기본 정보
- 표준 SMILES
O=P(Cl)(Cl)Oc1ccccc1- InChIKey
TXFOLHZMICYNRM-UHFFFAOYSA-N- 분자식
- C6H5Cl2O2P
- 평균 분자량
- 210.98 g/mol
- 단동위원소 질량
- 209.94042139
개요
Monophenyl dichlorophosphate appears as a liquid. May severely irritate skin, eyes and mucous membranes.
이름 및 식별자
- 우선 이름
- Phosphorodichloridic acid, phenyl ester
- IUPAC
- dichlorophosphoryloxybenzene
- 영어명
- Phenyl dichlorophosphate
- 분자식
- C6H5Cl2O2P
- 분자량
- 210.98
이름 및 동의어
PHENYL DICHLOROPHOSPHATE770-12-7Phenyl phosphorodichloridatePhosphorodichloridic acid, phenyl esterDichlorophenoxyphosphine oxidePhenylphosphoric dichloridePhenoxydichlorophosphine oxidePhenyl phosphorodichlorodatePhenoxyphosphoryl dichloridePhosphoroyl dichloride phenyl esterPCDPAE85WW9S5Z
이름 더 보기
O-phenyl phosphorodichloridateMPCPorophosphatePhenyl dichlorophospPicaridin Impurity 7Phenyl dichlorophosphatDichlorophenylphosphate
Phosphorodichloridic acid phenyl esterDichlorophenoxyphosphineNSC-44412DTXSID6044987RefChem:861583DTXCID4024987212-220-6dichlorophosphoryloxybenzene
데이터베이스 식별자
- CAS
770-12-7- PubChem CID
- 13038
- DTXSID
DTXSID6044987- UNII
- AE85WW9S5Z
- EC Number
- 212-220-6
- Nikkaji
- J32.905C
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 162
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Organophosphates, Other
SpringerMaterials PropertiesBoiling point
Physical Description
Monophenyl dichlorophosphate appears as a liquid. May severely irritate skin, eyes and mucous membranes.
Liquid; [Merck Index] Colorless liquid; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- -1 °C · -1 °C
- 끓는 점
- 241 · 241-243 °C (lit.)
- 밀도
- 1.412 g/mL · 1.412 g/mL at 25 °C (lit.)
- 증기압
- 2.33 Pa · 2.33Pa at 25℃
- 굴절률
- 20 · n20/D 1.523(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름에 용해됨
- 물리적 상태
- 액체
- 색상
- 투명한 무색~아주 약간 갈색
- 수용성
- 물에서 분해되다
- Merck
- 14 · 14,7282
- BRN
- 511863 · 511863
- 안정성
- 수분에 민감한
- InChI
- 1S/C6H5Cl2O2P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H
- InChIKey
- TXFOLHZMICYNRM-UHFFFAOYSA-N
- SMILES
- ClP(Cl)(=O)Oc1ccccc1
- NIST
- Phosphorodichloridic acid, phenyl ester(770-12-7)
- EPA
- Phosphorodichloridic acid, phenyl ester (770-12-7)
화학적 성질
clear colourless to very slightly brown liquid
안전 및 규제
GHS 분류
GHS Classification
Danger
H302 (15.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P264+P265, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 85 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Phosphorodichloridic acid, phenyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phosphorodichloridic acid, phenyl 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)
Status: Active Update: 27-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/20440
Phenyl dichlorophosphate: Does not have an individual approval but may be used under an appropriate group standard
DOT LabelCorrosive
Fire HazardsExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Health HazardsExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Hazards Summary
May cause severe skin, eye, and mucous membrane irritation; [CAMEO] Reacts violently with water; Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Toxic by ingestion; Highly toxic by skin absorption; Dermal LD50 (guinea pig) = 14-400 mg/kg; [Alfa Aesar MSDS] See Dimethyl phosphorochloridothioate, Diethylthiophosphoryl chloride, and Diethyl chlorophosphate.
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity Profile
An hologenated organophosphate. Organophosphates are susceptible to formation of highly toxic and flammable phosphine gas in the presence of strong reducing agents such as hydrides. Partial oxidation by oxidizing agents may result in the release of toxic phosphorus oxides.
Air and Water ReactionsAbout the same density as water and moderately soluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (15.3%)
안전 및 보호
Fire FightingExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
First AidExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Nonfire Spill ResponseExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Isolation and EvacuationExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Personal Protective Equipment (PPE)Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
독성 정보
Adverse EffectsDermatotoxin - Skin burns.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- TD4393000
- ridadr
- UN 3265 8/PG 2
- HS 번호
- 29209085
- risk_code
- 34-37
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- 포장분류
- II
- 위험 등급
- 8
- F 고인화성물질
- 10
- Hazard Classifications
- Skin Corr. 1B
- 스토리지 클래스
- 8A - Combustible corrosive hazardous materials
화학 및 산업
용도 및 제조
UsesUsed in studies of decarbamylation of carbamylated acetylcholinesterase. [ChemIDplus] Used in organic syntheses; [Merck Index]
U.S. Production2023: <50,000 lb
General Manufacturing InformationPhosphorodichloridic acid, phenyl ester: ACTIVE
응용 분야
용도In organic synthesis for preparation of lactams, phosphate diesters and for oxidation reactions.
일반 설명A liquid. May severely irritate skin, eyes and mucous membranes.
제조 방법
The preparation of Phenyl dichlorophosphate is as follows:160 g (1 mol) of phosphorus oxychloride and 1 g of titanium tetrachloride were respectively added to a four-necked flask to carry out the reaction, and the temperature was raised to 70-80° C., and phenol (94 g, 1 mol) was slowly added dropwise. The phenol addition time was about 2- 3 hours,After completion of the dropwise addition, the reaction is maintained at 80-90° C. for 3-5 hours. After no hydrogen chloride is evolved, the reaction is completed. After the reaction, the phosphorus oxychloride is distilled under reduced pressure, the vacuum degree is 30-100 KPa, and the distillation temperature is 30-100° C. Distillation under reduced pressure to obtain the intermediate of the mixture, a mono-substituted and di-substituted mixture of phosphorus oxychloride, the ratio of the mixture is 5:5, gas phase analysis to obtain the intermediate of the mixture, the yield of the intermediate is 95%, phosphorus oxychloride The recovery rate is 95% (calculated as phosphorus oxychloride).
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