기본 정보
- 표준 SMILES
CCOP(=S)(S)OCC- InChIKey
IRDLUHRVLVEUHA-UHFFFAOYSA-N- 분자식
- C4H11O2PS2
- 평균 분자량
- 186.2 g/mol
- 단동위원소 질량
- 185.99380893
이름 및 식별자
- 우선 이름
- O,O-Diethyl dithiophosphate
- IUPAC
- diethoxy-sulfanyl-sulfanylidene-lambda5-phosphane
- 현지명
- O,O-디에틸 수소 포스포로디씨오에이트
- 영어명
- Diethylphosphorodithioate
- 분자식
- C4H11O2PS2
- 분자량
- 186.23
이름 및 동의어
298-06-6O,O-Diethyl dithiophosphateO,O-DIETHYL PHOSPHORODITHIOATEO,O-Diethyl thiolothionophosphatePhosphorodithioic acid, O,O-diethyl esterO,O-Diethyl-S-hydrogen phosphorodithioateKyselina O,O-diethyldithiofosforecnaPhosphordithioic acid, O,O-diethyl ester02C5XR639PNSC-171184RefChem:855033206-055-9
이름 더 보기
O,O-디에틸수소포스포로디씨오에이트O,O-Diethyl dithiophosphoric acidDiethyl phosphorodithioic acidEP-1Diethyldithiophosphoric acidDITHIOPHOSPHORIC ACID O,O-DIETHYL ESTERDEPTA
Diethyl dithiophosphatediethylphosphorodithioateO,O'-Diethyl dithiophosphateO,O-Diethyl hydrogen phosphorodithioateDiethyl phosphorodithioateO,O-DiethyldithiophosphateDi-O-ethyl dithiophosphateO,O'-Diethyl hydrogen dithiophosphate
데이터베이스 식별자
- CAS
298-06-6、52857-42-8- PubChem CID
- 9274
- DTXSID
DTXSID6027133- ChEMBL
CHEMBL1886492- ChEBI
CHEBI:189749- UNII
- 02C5XR639P
- EC Number
- 206-055-9
- Nikkaji
- J2.033H
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 51.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 107
실험 및 물리화학적 성질
Vapor Pressure0.05 [mmHg]
Physical DescriptionClear almost colorless liquid; [MSDSonline]
Collision Cross Section134.4 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID1058688]；135.0 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID6027133]
물리화학적 성질
- 녹는점
- 0 °C · <0°C
- 끓는 점
- 60 °C1 · 60 °C1 mm Hg(lit.)
- 밀도
- 1.11 g/mL · 1.11 g/mL at 25 °C(lit.)
- 증기압
- 60 Pa · 60Pa at 57℃
- 굴절률
- 20 · n20/D 1.512(lit.)
- 인화점
- 181 °F · 181 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- 330 g/L · 330g/L
- 산도 계수 (pKa)
- -0.1 · -0.10±0.34(Predicted)
- 물리적 상태
- 기름
- 색상
- Pale Gray to Very Dark Brown
- 수소이온지수(pH)
- 0.8 · 0.8 (100g/l, H2O, 20℃)
- 생물학적 소스
- rabbit
- 수용성
- 330 g/L · 330g/L at 25℃
- BRN
- 507407 · 507407
- 안정성
- 흡습성
- InChI
- 1S/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9)
- InChIKey
- IRDLUHRVLVEUHA-UHFFFAOYSA-N
- SMILES
- CCOP(S)(=S)OCC
- NIST
- Phosphorodithioic acid, o,o'-diethyl ester(298-06-6)
- EPA
- O,O-Diethyl dithiophosphate (298-06-6)
안전 및 규제
GHS 분류
GHS Classification
Danger
H301 (25.9%): Toxic if swallowed [Danger Acute toxicity, oral]；H302+H332 (71.4%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]；H302 (73.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (26.5%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H314 (99.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (71.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H330 (26.5%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H332 (72.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P361+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 147 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory Information
Chemical: Phosphorodithioic acid, O,O-diethyl ester
Status: Active Update: 12-11-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/11749
Phosphorodithioic acid, O,O-diethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A mutagen, severe eye irritant, and mild skin irritant; Causes somnolence and dyspnea in lethal-dose inhalation studies of rats; [RTECS] Evolves acidic gas on contact with water which can evolve explosive hydrogen gas on contact with metal surfaces; A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause chemical pneumonitis and pulmonary edema; [Aldrich MSDS]
Hazard Classes and Categories
Acute Tox. 3 (25.9%)；Acute Tox. 4 (73.5%)；Acute Tox. 3 (26.5%)；Skin Corr. 1B (99.3%)；Eye Dam. 1 (71.4%)；Acute Tox. 2 (26.5%)；Acute Tox. 4 (72.8%)
Flammable liquids - Category 4；Acute toxicity (Oral) - Category 4；Acute toxicity (Inhalation: Dusts and mists) - Category 4；Serious eye damage/eye irritation - Category 2A；Specific target organ toxicity - Repeated exposure - Category 2 (testis)；Hazardous to the aquatic environment (Acute) - Category 2；Hazardous to the aquatic environment (Long-term) - Category 2
독성 정보
Adverse EffectsDermatotoxin - Skin burns.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.
TSCA Test Submissions
The mutagenicity of O,O-diethyl phosphorodithioate was evaluated in Salmonella tester strains TA98, TA100, TA1535, TA1537 and TA1538 (Ames Test), both in the presence and absence of Aroclor-induced rat liver S9 metabolic activation. Based on preliminary toxicity determinations, O,O-diethyl phosphorodithioate, diluted in DMSO, was tested at concentrations up to 5000ug/plate using the plate incorporation technique. O,O-diethyl phosphorodithioate did cause a positive response in tester strains TA1535 and TA100 with and without metabolic activation.
Toxicity DataLC50 (rat) = 1,640 mg/m3/4h
EPA Provisional Peer-Reviewed Toxicity Values
Diethylphosphorodithioate
PDF Document
2012
규제 정보
Regulatory Information
Chemical: Phosphorodithioic acid, O,O-diethyl ester
Status: Active Update: 12-11-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/11749
Phosphorodithioic acid, O,O-diethyl ester: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- TD7350000
- ridadr
- UN 3265 8/PG 2
- HS 번호
- 29209090
- risk_code
- 23/24/25-34
- hazard_code
- T
- safety_code
- 26-36/37/39-45
- 포장분류
- III
- 위험 등급
- 8
- F 고인화성물질
- 10-13-23
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralAquatic Acute 1Eye Dam. 1Skin Corr. 1B
- 스토리지 클래스
- 8A - Combustible corrosive hazardous materials
- 유해 물질 데이터
- 298-06-6(Hazardous Substances Data)
화학 및 산업
용도 및 제조
UsesUsed in the synthesis of the pesticide Terbufos; [Ullmann]
General Manufacturing InformationPhosphorodithioic acid, O,O-diethyl ester: ACTIVE
상·하류 제품 정보
상류 원료
하류 제품
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