2(3H)-벤즈옥사졸론

2(3H)-Benzoxazolone

HCID 6043CAS 59-49-4

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

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

실험 및 물리화학적 성질

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
LogP · 2건

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

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 · 4건

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

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

General Manufacturing Information2(3H)-Benzoxazolone: ACTIVE
응용 분야 · 1건

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 · 1건

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.

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

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.

관련 반응

87건

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