フタルアルデヒド酸

Phthalaldehydic acid

HCID 8406CAS 119-67-5
部分構造検索類似構造を探す

基本情報

標準SMILES
O=Cc1ccccc1C(=O)O
InChIKey
DYNFCHNNOHNJFG-UHFFFAOYSA-N
分子式
C8H6O3
平均分子量
150.13 g/mol
単同位体質量
150.03169405

概要

2-formylbenzoic acid is an aldehydic acid which consists of benzoic acid substituted by a formyl group at position 2. Metabolite of ampicillin phthalidyl ester. It has a role as a drug metabolite, a mouse metabolite and a bacterial xenobiotic metabolite. It is a member of benzaldehydes and an aldehydic acid. It is a conjugate acid of a 2-formylbenzoate.

名称と識別子

優先名称
Phthalaldehydic acid
IUPAC
2-formylbenzoic acid
現地名
フタルアルデヒド酸
英語名
2-Carboxybenzaldehyde
分子式
C8H6O3
分子量
150.13

名称と別名

2-Carboxybenzaldehyde119-67-52-Formylbenzoic acidPHTHALALDEHYDIC ACIDBenzoic acid, 2-formyl-o-Formylbenzoic acido-CarboxybenzaldehydeOAEGSO7G3YNSC 5045NSC-5045EINECS 204-342-3BRN 0742381
名称をさらに表示
フタルアルデヒド酸o-アルデヒド安息香酸o-フタルアルデヒド酸2-ホルミル安息香酸2-カルボキシベンズアルデヒド3-ヒドロキシフタリドベンズアルデヒドo-カルボン酸o-ホルミル安息香酸2-フタルアルデヒドOFBAO-PHTHALALDEHYDIC ACIDPhthaladehydePHTHALDEHYDIC ACID3-HYDROXYPHTHALIDE
CHEBI:17605DTXSID10594904-10-00-02748 (Beilstein Handbook Reference)2-FORMYL BENZOIC ACID [USP IMPURITY]2-FORMYL BENZOIC ACID (USP IMPURITY)RefChem:863022DTXCID5033468204-342-3

データベース識別子

CAS
119-67-5
PubChem CID
8406
DTXSID
DTXSID1059490
ChEMBL
CHEMBL234213
ChEBI
CHEBI:17605
UNII
OAEGSO7G3Y
EC Number
204-342-3
Nikkaji
J95.028I

物性

構造計算による物性

XLogP
1
極性表面積
54.4 Ų
水素結合供与体数
1
水素結合受容体数
3
回転可能結合数
2
重原子数
11

物理化学的性質

融点
94 · 94-96 °C(lit.)
沸点
231.65 °C · 231.65°C (rough estimate)
比重(密度)
1 · 1,404 g/cm3
屈折率
1.45 · 1.4500 (estimate)
闪点
198 ° · 198°(388°F)
貯蔵温度
Keep in dark place,Sealed in dry,Room Temperature

化学的性質

化学的特性white to slightly beige crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzoic acid, 2-formyl-

Status: Active Update: 01-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24323

Benzoic acid, 2-formyl-: 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk
2
tsca
TSCA listed
rtecs
TH7015000
ridadr
PG2
毒性
mouse,LD50,oral,4480mg/kg (4480mg/kg),Journal of Antibiotics. Vol. 27, Pg. 665, 1974.
hs_code
29183000

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 2-formyl-: ACTIVE

応用分野

用途有機合成原料。

上流・下流製品情報

上流原料

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]
北京华美互利生物化工010-56205725 · [email protected]
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]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

補足説明

定義ChEBI: An aldehydic acid which consists of benzoic acid substituted by a formyl group at position 2.

関連反応

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