3,4,5,6-Tetrahydrophthalic anhydride (HCID 12475)

概要

RN given refers to cpd with locants as specified

名称と識別子

優先名称: 3,4,5,6-Tetrahydrophthalic anhydride
IUPAC: 4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
現地名: 1-シクロヘキセン-1,2-ジカルボン酸無水物
英語名: 3,4,5,6-Tetrahydrophthalic anhydride
分子式: C8H8O3
分子量: 152.15

名称と別名

3,4,5,6-Tetrahydrophthalic anhydride2426-02-01,3-Isobenzofurandione, 4,5,6,7-tetrahydro-3,4,5,6-Tetrahydrophthalic acid anhydride01D3M89A2WNSC-11211NSC-61333DTXSID9075298RefChem:485678DTXCID8037043219-374-34,5,6,7-tetrahydroisobenzofuran-1,3-dione

名称をさらに表示

1-シクロヘキセン-1,2-ジカルボン酸無水物シクロヘキセン-1,2-ジカルボン酸無水物無水3,4,5,6-テトラヒドロフタル酸3,4,5,6-テトラヒドロフタル酸無水物テトラヒドロフタル酸無水物無水3,4,5,6‐テトラヒドロフタル酸4,5,6,7-テトラヒドロイソベンゾフラン-1,3-ジオン1,3,4,5,6,7-ヘキサヒドロイソベンゾフラン-1,3-ジオン4,5,6,7-テトラヒドロ-1,3-イソベンゾフランジオン1,3,4,5,6,7-ヘキサヒドロ-2-ベンゾフラン-1,3-ジオンTMMA1-CYCLOHEXENE-1,2-DICARBOXYLIC ANHYDRIDE3,4,5,6-TETRAHYDROPHTHALIC ANHYDRIDE, 95 %3,4,5,6-THPATIMTEC-BB SBB0076963,4,5,6-Tetrahydroph3,4,5,6-TetrahydrophthaLTetrahydrophthalic acid anhydride4,5,6-Tetrahydrophthalic anhydride1-CYCLOHEXENEDICARBOXYLIC ANHYDRIDE

4,5,6,7-Tetrahydro-2-benzofuran-1,3-dioneCyclohexene-1,2-dicarboxylic anhydrideMFCD000059171,3,4,5,6,7-hexahydro-2-benzofuran-1,3-dione4,5,6,7-Tetrahydro-isobenzofuran-1,3-dione1, 4,5,6,7-tetrahydro-UNII-01D3M89A2Wdelta-TPA

データベース識別子

CAS: 2426-02-0
PubChem CID: 12475
DTXSID: DTXSID9075298
UNII: 01D3M89A2W
EC Number: 219-374-3
Nikkaji: J76.414K

物性

構造計算による物性

XLogP: 1.3
極性表面積: 43.4 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 237

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

物理化学的性質

融点: 69 · 69-73 °C(lit.)
沸点: 234.6 °C · 234.6°C (rough estimate)
比重(密度): 1.2 · 1.2000
屈折率: 1.4447 · 1.4447 (estimate)
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム（少量、超音波処理）、DMSO（少量）
外見: 結晶性粉末
色: ホワイト～クリーム
水溶解度: 反応する
BRN: 136335 · 136335
安定性: 湿気に敏感
InChI: 1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H2
InChIKey: HMMBJOWWRLZEMI-UHFFFAOYSA-N
SMILES: O=C1OC(=O)C2=C1CCCC2
CAS データベース: 2426 · 2426-02-0(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1-Cyclohexene-1,2-dicarboxylic anhydride(2426-02-0)
EPAの化学物質情報: 1 · 1,3-Isobenzofurandione, 4,5,6,7-tetrahydro- (2426-02-0)

化学的性質

化学的特性White to cream crystalline powder

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H317: May cause an allergic skin reaction [Warning Sensitization, Skin]

P233, P260, P261, P264+P265, P271, P272, P273, P280, P284, P302+P352, P304+P340, P305+P354+P338, P317, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)

Danger

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P233, P260, P261, P264+P265, P271, P272, P273, P280, P284, P302+P352, P304+P340, P305+P354+P338, P317, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 3 件

Hazard Traits - Respiratory Toxicity

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Tetrahydrophthalic anhydride: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and Categories · 3 件

Skin Sens. 1 (100%)

Eye damage - category 1

Eye Dam. 1

安全データ

F: 10-21
wgk: 3
tsca: TSCA listed
ridadr: 2698
hs_code: 29173990
risk_code: 36/37/38-52/53-42/43-41
化審法: (3)-3435
hazard_code: Xi,Xn
safety_code: 26-36-61-37/39-24-22
hazard_class: 8
packing_group: III
Hazard Classifications: Aquatic Chronic 3Eye Dam. 1Resp. Sens. 1Skin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

General Manufacturing Information1,3-Isobenzofurandione, 4,5,6,7-tetrahydro-: ACTIVE

応用分野

使用3,4,5,6-Tetrahydrophthalic Anhydride is useful in the synthesis and biological evaluation of 6-hydroxypyridazinone benzisoxazoles as an atypical antipsychotics.