Phthalide

HCID 6885CAS 87-41-2
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기본 정보

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-Phthalanone2-Benzofuran-1(3H)-onePhthalolactone3H-2-benzofuran-1-one3H-isobenzofuran-1-one1,3-dihydro-2-benzofuran-1-oneDTXSID00525942-Hydroxymethylbenzoic acid, gamma-lactoneDTXCID7031167
이름 더 보기
프탈라이드프탈이드1-프탈라논Isobenzofuran-1(3H)-oneISOBENZOFURANONEPhthalidPhthalanoneAKOS 243-03OXOPHTHALANEPhthalide99%
CHEBI:380858VV922U86JNSC-1469FEMA NO. 4195RefChem: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

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (2-Hydroxymethylbenzoic acid gamma lactone) -> IFRA transparency List
Pesticides · 2건

Agrochemicals -> Pesticide active substances

Active substance -> EU Pesticides database: Not approved

LogP0.80
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

물리화학적 성질

녹는점
71 · 71-74 °C (lit.)
끓는 점
290 °C · 290 °C (lit.)
밀도
1.1 · 1.1
굴절률
1.536 · 1.5360 (estimate)
FEMA
4195 · 4195 | PHTHALIDE
인화점
152 °C · 152 °C

안전 및 규제

GHS 분류

GHS Classification · 5건

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 · 4건

Chemical: 1(3H)-Isobenzofuranone

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 11-08-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/24487

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
29322980
risk_code
36-36/37/38
hazard_code
Xi

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.

상·하류 제품 정보

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]

추가 설명

정의ChEBI: A gamma-lactone that is 1,3-dihydro-2-benzofuran in which the hydrogens at position 1 are replaced by an oxo group.

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