2,5-Dimethoxyphenylacetic acid

HCID 74469CAS 1758-25-4

기본 정보

표준 SMILES: COc1ccc(OC)c(CC(=O)O)c1
InChIKey: BBZDYQUXRFATHZ-UHFFFAOYSA-N
분자식: C10H12O4
평균 분자량: 196.2 g/mol
단동위원소 질량: 196.07355886

이름 및 식별자

우선 이름: 2,5-Dimethoxyphenylacetic acid
IUPAC: 2-(2,5-dimethoxyphenyl)acetic acid
영어명: (2,5-Dimethoxyphenyl)acetic acid
분자식: C10H12O4
분자량: 196.2

이름 및 동의어

1758-25-42,5-Dimethoxyphenylacetic acidBenzeneacetic acid, 2,5-dimethoxy-Acetic acid, (2,5-dimethoxyphenyl)-(2,5-Dimethoxyphenyl)-acetic acidEINECS 217-151-5NSC 74696AI3-52356DTXSID1061948Acetic acid, 2,5-dimethoxyphenyl-RefChem:82919DTXCID0035584

이름 더 보기

AKOS BBS-00000244RARECHEM AL BO 0334(2,5-Dimethoxyphenyl)(2,5-Dimethoxy)acetic acid2,5-DIMETHOXY-PHENETHYL ACID2,5-dimethoxy-benzeneaceticaci2,5-dimethoxy-benzeneacetic acid2,5-Dimethoxyphenylacetic Acid >

217-151-5BBZDYQUXRFATHZ-UHFFFAOYSA-NInChI=1/C10H12O4/c1-13-8-3-4-9(14-2)7(5-8)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,122-(2,5-dimethoxyphenyl)acetic acid(2,5-Dimethoxyphenyl)acetic acidMFCD000043222,5-Dimethoxybenzeneacetic acidNSC-74696

데이터베이스 식별자

CAS: 1758-25-4
PubChem CID: 74469
DTXSID: DTXSID1061948
ChEMBL: CHEMBL1429504
UNII: PLD2DTB7AN
EC Number: 217-151-5
Nikkaji: J150.913F

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 193

물리화학적 성질

녹는점: 123 · 123-125 °C(lit.)
끓는 점: 293.08 °C · 293.08°C (rough estimate)
밀도: 1.2166 · 1.2166 (rough estimate)
굴절률: 1.543 · 1.5430 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 4.03 · 4.03±0.10(Predicted)
색상: White to Yellow to Green
InChI: InChI=1S/C10H12O4/c1-13-8-3-4-9(14-2)7(5-8)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
InChIKey: BBZDYQUXRFATHZ-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC(OC)=CC=C1OC
NIST: 2 · Acetic acid, 2,5-dimethoxyphenyl-(1758-25-4)
EPA: 2 · Benzeneacetic acid, 2,5-dimethoxy- (1758-25-4)

화학적 성질

white to light brown crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (13.3%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (13.3%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29189900
risk_code: 36/37/38-22-36/37
hazard_code: Xn,Xi
safety_code: 22-24/25-36/37-26
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzeneacetic acid, 2,5-dimethoxy-: INACTIVE

응용 분야

용도2,5-Dimethoxybenzeneacetic Acid is a useful reagent for organic synthesis and also a pharmaceutical intermediate.

상·하류 제품 정보

상류 원료

하류 제품

(2,5-Dimethoxyphenyl)acetyl chloride 2,5-디메톡시펜에틸알코올

공급사50 곳

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