Phthalaldehydic acid (HCID 8406)

개요

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.

이름 및 식별자

우선 이름: Phthalaldehydic acid
IUPAC: 2-formylbenzoic acid
현지명: 2-카르복시벤즈알데히드
영어명: 2-Carboxybenzaldehyde
분자식: C8H6O3
분자량: 150.13

이름 및 동의어

2-Carboxybenzaldehyde119-67-52-Formylbenzoic acidPHTHALALDEHYDIC ACIDBenzoic acid, 2-formyl-o-Formylbenzoic acido-CarboxybenzaldehydeOAEGSO7G3YNSC 5045NSC-5045EINECS 204-342-3BRN 0742381

이름 더 보기

2-카르복시벤즈알데히드OFBAO-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1
극성 표면적: 54.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 165

물리화학적 성질

녹는점: 94 · 94-96 °C(lit.)
끓는 점: 231.65 °C · 231.65°C (rough estimate)
밀도: 1 · 1,404 g/cm3
굴절률: 1.45 · 1.4500 (estimate)
인화점: 198 ° · 198°(388°F)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 4.57 · 4.57±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 흰색에서 약간 베이지색
수소이온지수(pH): 2 · 2 (20g/l, H2O, 20℃)
수용성: 녹는
BRN: 742381 · 742381
안정성: 흡습성
InChI: 1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)
InChIKey: DYNFCHNNOHNJFG-UHFFFAOYSA-N
SMILES: OC(=O)c1ccccc1C=O
EPA: 2 · Benzoic acid, 2-formyl- (119-67-5)

화학적 성질

white to slightly beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 3건

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%)

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: TH7015000
ridadr: PG2
독성: mouse,LD50,oral,4480mg/kg (4480mg/kg),Journal of Antibiotics. Vol. 27, Pg. 665, 1974.
HS 번호: 29183000
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-24/25
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 2-formyl-: ACTIVE

상·하류 제품 정보

상류 원료

프탈이드

하류 제품

2-[2-(2-티에닐)에틸]벤조산 1-(1,3-Dihydro-1-oxoisobenzofuran-3-yl)urea 4-Oxo-9,10-dihydro-4H-benzo(4,5)-cyclohepta-(1,2b)thiophene 메트론이드아졸 메틸2-포르밀벤조에이트 벤조산,2-에테닐-(9CI)2-Bromoanthracene 2-(b-(2-티에닐)비닐)벤조산 1-Oxo-1H-isochromene-3-carboxylic Acid 2-벤질-2,3-디하이드로-1H-이소인돌 alpha-Methyl-p-[1-oxo-2-isoindolinyl]-benzeneacetic acid 4-아미노인단

공급사50 곳

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]

추가 설명

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

연결된 노트

불러오는 중…

2-카르복시벤즈알데히드

기본 정보

개요