기본 정보
- CAS
707-61-9- 표준 SMILES
CC1=CP(=O)(c2ccccc2)CC1- InChIKey
YMKWWHFRGALXLE-UHFFFAOYSA-N- 분자식
- C11H13OP
- 평균 분자량
- 192.19 g/mol
- 단동위원소 질량
- 192.07040167
이름 및 식별자
- 우선 이름
- 1H-Phosphole, 2,3-dihydro-4-methyl-1-phenyl-, 1-oxide
- IUPAC
- 4-methyl-1-phenyl-2,3-dihydro-1λ5-phosphole 1-oxide
- 영어명
- 3-Methyl-1-phenyl-2-phospholene 1-oxide
- 분자식
- C11H13OP
- 분자량
- 192.19
이름 및 동의어
707-61-93-Methyl-1-phenyl-2-phospholene 1-oxide3-Methyl-1-phenyl-2-phospholene-1-oxide2,3-Dihydro-4-methyl-1-phenyl-1H-phosphole 1-oxide1H-Phosphole, 2,3-dihydro-4-methyl-1-phenyl-, 1-oxideDTXSID0051497EINECS 211-901-5NSC 107634BRN 0609223DTXCID8031025RefChem:79914211-901-5
이름 더 보기
3-Methyl-1-Phenyl-23-methyl-1-phenyl-2-phospholen1-oxide3-Methyl-1-Phenyl-2-Phosphelene 1-Oxide1-Phenyl-3-methyl-4,5-dihydro-1H-phosphole 1-oxide4-METHYL-1-PHENYL-2,3-DIHYDRO-1H-1LAMBDA5-PHOSPHOL-1-ONE-2-phosphoLene 1-Oxide4-methyl-1-phenyl-2,3-dihydro-13-METHYL-1-PHENYL-2-PHOSPHOLENE OXIDE
YMKWWHFRGALXLE-UHFFFAOYSA-N4-Methyl-1-phenyl-2,3-dihydro-1H-phosphole 1-oxideMFCD000145184-methyl-1-phenyl-2,3-dihydro-1lambda5-phosphole 1-oxide2-Phospholene, 3-methyl-1-phenyl-, 1-oxideC11H13OP4-methyl-1-phenyl-2,3-dihydrophosphole 1-oxide2,3-Dihydro-4-methyl-1-phenyl-1H-phosphole, 1-oxide
데이터베이스 식별자
- CAS
707-61-9- PubChem CID
- 69722
- DTXSID
DTXSID0051497- ChEMBL
CHEMBL1256413- EC Number
- 211-901-5
- Nikkaji
- J193.075C、J2.123.545H
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 261
실험 및 물리화학적 성질
SpringerMaterials PropertiesChemical shift
Collision Cross Section141.7 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID0051497]
물리화학적 성질
- 녹는점
- 58 · 58-62 °C
- 끓는 점
- 150 °C/0.15 · 150 °C/0.15 mmHg (lit.)
- 밀도
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- 굴절률
- 20 · n20/D 1.5707(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 용해도
- 극성 용매에 용해됩니다.
- 물리적 상태
- 덩어리
- 색상
- 흰색에서 크림색으로
- BRN
- 609223 · 609223
- InChI
- InChI=1S/C11H13OP/c1-10-7-8-13(12,9-10)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
- InChIKey
- YMKWWHFRGALXLE-UHFFFAOYSA-N
- SMILES
- P1(=O)(C2=CC=CC=C2)C=C(C)CC1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 0.6% (1 of 165) of reports.
Warning
H302+H312+H332 (63%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 165 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information1H-Phosphole, 2,3-dihydro-4-methyl-1-phenyl-, 1-oxide: 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.
Hazard Classes and CategoriesAcute Tox. 4 (99.4%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SZ6105100
- HS 번호
- 2931499090
- risk_code
- 20/21/22-36/37/38-40
- hazard_code
- Xn
- safety_code
- 26-28-36/37/39-45
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3Carc. 2
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
General Manufacturing Information1H-Phosphole, 2,3-dihydro-4-methyl-1-phenyl-, 1-oxide: ACTIVE
응용 분야
용도3-Methyl-1-phenyl-2-phospholene 1-oxide is used as a catalyst for intramolecular aza-wittig cyclization reactions and polymerization reactions. It is a reactant used for the preparation of phospha sugars and their radical bromination derivatives as anticancer agents.
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