Phthalide

HCID 6885CAS 87-41-2
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基本情報

標準SMILES
O=C1OCc2ccccc21
InChIKey
WNZQDUSMALZDQF-UHFFFAOYSA-N
分子式
C8H6O2
平均分子量
134.13 g/mol
単同位体質量
134.03677943

概要

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.

名称と識別子

優先名称
Phthalide
IUPAC
3H-2-benzofuran-1-one
現地名
フタリド
英語名
Phthalide
分子式
C8H6O2
分子量
134.13

名称と別名

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
名称をさらに表示
フタリド1,3-ジヒドロイソベンゾフラン-1-オンイソベンゾフラン-1(3H)-オン1-イソベンゾフラノン1(3H)-イソベンゾフラノン2-(ヒドロキシメチル)安息香酸ラクトン1-フタラノンフタライドIsobenzofuran-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

データベース識別子

CAS
87-41-2
PubChem CID
6885
DTXSID
DTXSID0052594
ChEMBL
CHEMBL2391738
ChEBI
CHEBI:38085
UNII
8VV922U86J
EC Number
201-744-0
Nikkaji
J95.650C

物性

構造計算による物性

XLogP
0.8
極性表面積
26.3 Ų
水素結合供与体数
0
水素結合受容体数
2
回転可能結合数
0
重原子数
10

実験および物理化学的性質

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

Agrochemicals -> Pesticide active substances

Active substance -> EU Pesticides database: Not approved

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

物理化学的性質

融点
71 · 71-74 °C (lit.)
沸点
290 °C · 290 °C (lit.)
比重(密度)
1.1 · 1.1
屈折率
1.536 · 1.5360 (estimate)
FEMA
4195 · 4195 | PHTHALIDE
闪点
152 °C · 152 °C

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 4 件

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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%)

安全データ

wgk
3
tsca
TSCA listed
rtecs
TI3520000
hs_code
29322980
risk_code
36-36/37/38
化審法
(5)-18

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

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

応用分野

解説フタリド，3,4-benzofurane-2-one．C8H6O2(134.13)．イソベンゾフランともいう．無水フタル酸あるいはフタルイミドを亜鉛と水酸化ナトリウムで還元すると得られる．針状晶．融点73～74 ℃，沸点290 ℃．"1.1636．"1.536．エタノール，エーテル，熱水に可溶．加熱によりジフタリルを，過マンガン酸酸化でフタル酸を生成する．

使用Phthalide may be used in scaffolds for the design of high potency monoamine oxidase (MAO) inhibitors.

調製方法

純化方法Crystallise phthalide from water (75mL/g) and dry it in air on filter paper. [Beilstein 17/10 V 7.]

上流・下流製品情報

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
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上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]

補足説明

定義ChEBI: 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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