프탈이드
Phthalide
기본 정보
- CAS
87-41-2- 표준 SMILES
O=C1OCc2ccccc21- InChIKey
WNZQDUSMALZDQF-UHFFFAOYSA-N- 분자식
- C8H6O2
- 평균 분자량
- 134.13 g/mol
- 단동위원소 질량
- 134.03677943
개요
2-benzofuran-1(3H)-one is a gamma-lactone that is 1,3-dihydro-2-benzofuran in which the hydrogens at position 1 are replaced by an oxo group. It is a gamma-lactone and a member of 2-benzofurans.
이름 및 식별자
- 우선 이름
- Phthalide
- IUPAC
- 3H-2-benzofuran-1-one
- 현지명
- 프탈이드
- 영어명
- Phthalide
- 분자식
- C8H6O2
- 분자량
- 134.13
이름 및 동의어
PHTHALIDE87-41-21(3H)-Isobenzofuranone1-PhthalanonePhthalolactone2-Benzofuran-1(3H)-one3H-2-benzofuran-1-one3H-isobenzofuran-1-one1,3-dihydro-2-benzofuran-1-one2-Hydroxymethylbenzoic acid, gamma-lactoneDTXSID0052594DTXCID7031167
이름 더 보기
프탈라이드프탈이드1-프탈라논Isobenzofuran-1(3H)-oneISOBENZOFURANONEPhthalidPhthalanoneAKOS 243-03OXOPHTHALANEPhthalide99%
FEMA NO. 4195CHEBI:380858VV922U86JNSC-1469RefChem:173991201-744-01(3H)-Isobenzofuranone, 4,5,6,7-tetrachloro-4,5,6,7-Tetrachloro-1(3H)-isobenzofuranone
데이터베이스 식별자
- CAS
87-41-2- PubChem CID
- 6885
- DTXSID
DTXSID0052594- ChEMBL
CHEMBL2391738- ChEBI
CHEBI:38085- UNII
- 8VV922U86J
- EC Number
- 201-744-0
- Nikkaji
- J95.650C
물성
구조 계산 물성
- XLogP
- 0.8
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 153
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (2-Hydroxymethylbenzoic acid gamma lactone) -> IFRA transparency List
Pesticides
Agrochemicals -> Pesticide active substances
Active substance -> EU Pesticides database: Not approved
LogP
0.80
0.8
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Melting Point75 °C
Physical Description
White powder; [Sigma-Aldrich MSDS]
Solid
물리화학적 성질
- 녹는점
- 71 · 71-74 °C (lit.)
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 58.9% (179 of 304) of all reports.
Warning
H319 (41.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 304 reports by companies from 3 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 1(3H)-Isobenzofuranone
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: Phthalide (EC: 201-744-0)
1(3H)-Isobenzofuranone: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal lethal-dose (rat) > 500 mg/kg; [RTECS] Safe when used as a flavoring agent in food; [EFSA] A strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesEye Irrit. 2A (41.1%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- TI3520000
- HS 번호
- 2932209090
- risk_code
- 36-36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-24/25-37/39
- 기존화학 물질
- KE-21432
- 스토리지 클래스
- 13 - Non Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
UsesUsed in fragrances; [REPROTOX] Used as a flavoring agent; [FDA] Used as an intermediate; [ECHA REACH Registrations]
Use ClassificationFragrance Ingredients
General Manufacturing Information1(3H)-Isobenzofuranone: ACTIVE
응용 분야
용도Phthalide may be used in scaffolds for the design of high potency monoamine oxidase (MAO) inhibitors.
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