2(3H)-벤즈옥사졸론
2(3H)-Benzoxazolone
기본 정보
- CAS
59-49-4- 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
2-BENZOXAZOLINONE59-49-4Benzoxazolone2(3H)-Benzoxazolonebenzoxazolin-2-onebenzoxazolin-2(3H)-onebenzoxalinoneDTXSID9049324CHEBI:145233NSC-38123X996Q809VDTXCID8029280
이름 더 보기
2(3H)-벤즈옥사졸론benzo[d]oxazol-2-ol3H-BENZOOXAZOL-2-ONEusafek-5429USAF ek-5429AKOS B0297572-Benzoxaxolol2-BENZOXAZOLONE
benzoxazolone-2RefChem:85562200-430-0Benzoxazolinone1,3-Benzoxazol-2(3H)-one2-HydroxybenzoxazoleBenzo[D]Oxazol-2(3H)-One2-Benzoxazolol
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
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
LogP
1.16
1.16
Solubility>20.3 [ug/mL] (The mean of the results at pH 7.4)
Boiling Point335.00 °C. @ 760.00 mm Hg
Melting Point141 - 142 °C
Physical DescriptionSolid
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
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
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
Hazard Classes and CategoriesAcute Tox. 4 (100%)
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
Cellular LocationsCytoplasm
용도 및 제조
General Manufacturing Information2(3H)-Benzoxazolone: ACTIVE
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
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