기본 정보
- 표준 SMILES
O=c1[nH]c2ccccc2o1- InChIKey
ASSKVPFEZFQQNQ-UHFFFAOYSA-N- 분자식
- C7H5NO2
- 평균 분자량
- 135.12 g/mol
- 단동위원소 질량
- 135.0320284
개요
2-benzoxazolinone is a member of the class of benzoxazoles that is 2,3-dihydro-1,3-benzoxazole carrying an oxo group at position 2. It has a role as a phytoalexin and an allelochemical.
이름 및 식별자
- 우선 이름
- 2(3H)-Benzoxazolone
- IUPAC
- 3H-1,3-benzoxazol-2-one
- 현지명
- 2(3H)-벤즈옥사졸론
- 영어명
- 2-Benzoxazolinone
- 분자식
- C7H5NO2
- 분자량
- 135.12
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
59-49-4- PubChem CID
- 6043
- DTXSID
DTXSID9049324- ChEMBL
CHEMBL280323- ChEBI
CHEBI:145233- UNII
- 3X996Q809V
- EC Number
- 200-430-0
- Nikkaji
- J36.095C
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 38.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 158
실험 및 물리화학적 성질
LogP
1.16
1.16
물리화학적 성질
- 녹는점
- 137 · 137-139 °C(lit.)
- 끓는 점
- 248.79 °C · 248.79°C (rough estimate)
- 밀도
- 1.3124 · 1.3124 (rough estimate)
- 굴절률
- 1.58 · 1.5800 (estimate)
- 인화점
- 160 °C · 160 °C
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 9.5 · 9.50±0.70(Predicted)
- 물리적 상태
- 가루
- 색상
- 연한 베이지부터 갈색 회색까지
- 수용성
- 뜨거운 물에 용해됨
- BRN
- 119481 · 119481
- InChI
- 1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
- InChIKey
- ASSKVPFEZFQQNQ-UHFFFAOYSA-N
- SMILES
- O=C1Nc2ccccc2O1
- LogP
- 1.16 · 1.160
- NIST
- Benzoxazolone(59-49-4)
- EPA
- 2 · 2-Benzoxazolinone (59-49-4)
화학적 성질
light beige to brown-grey powder. insoluble in water, soluble in benzene, chlorobenzene and other solvents.
안전 및 규제
GHS 분류
GHS Classification
Warning
H302+H312+H332 (36.8%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 76 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DM4905000
- ridadr
- 2811
- 독성
- LD50 orl-rat: 700 mg/kg MDCHAG 4(1),308,64
- HS 번호
- 29349990
- risk_code
- 20/21/22-22-24/25-36/37/38
- hazard_code
- Xn
- safety_code
- 36-24/25-26
- 기존화학 물질
- KE-02750
- 위험 참고 사항
- Harmful
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
용도 및 제조
응용 분야
일반 설명2-Benzoxazolinone is a phytoanticipin and its biotransformation by endophytic fungi isolated from Aphelandra tetragona was studied. 2-Benzoxazolinone is a natural chemical produced by rye (Secale cereale) and has strong phytotoxic properties.
제조 방법
2-benzoxazolinone synthesis method: add o-aminophenol, urea and solvent chlorobenzene into the reaction kettle, protect with nitrogen, the reaction temperature is 50~132 ℃, the reaction time is 6h, after the reaction is completed, it is cooled with ice brine, crystallized, Filter the finished product. It is also possible to use o-aminophenol to react with phosgene in the solvent chlorobenzene, quickly pass phosgene within 20 ~ 40 ° C, then heat up to 100 ~ 130 ° C, and then pass phosgene at a lower speed, after the reaction is completed, pass nitrogen to catch up. Phosgene, after work-up, can also obtain 2-benzoxazolinone.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: 2-benzoxazolinone is a member of the class of benzoxazoles that is 2,3-dihydro-1,3-benzoxazole carrying an oxo group at position 2. It has a role as an allelochemical and a phytoalexin.
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