3-(2,3-다이메톡시페닐)프로판산

3-(2,3-Dimethoxyphenyl)propanoic acid

HCID 314929CAS 10538-48-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1cccc(CCC(=O)O)c1OC
InChIKey: QPHAUUNQQLRYCJ-UHFFFAOYSA-N
분자식: C11H14O4
평균 분자량: 210.23 g/mol
단동위원소 질량: 210.08920892

이름 및 식별자

우선 이름: 3-(2,3-Dimethoxyphenyl)propanoic acid
IUPAC: 3-(2,3-dimethoxyphenyl)propanoic acid
현지명: 3-(2,3-다이메톡시페닐)프로판산
영어명: 3-(2,3-Dimethoxyphenyl)propanoic acid
분자식: C11H14O4
분자량: 210.23

이름 및 동의어

3-(2,3-Dimethoxyphenyl)propanoic acidDTXSID70311019RefChem:489997DTXCID40262145691-930-110538-48-43-(2,3-Dimethoxyphenyl)propionic acidBenzenepropanoic acid, 2,3-dimethoxy-MFCD00029821Oprea1_274093MLS000058507HMS2389P13

이름 더 보기

3-(2,3-다이메톡시페닐)프로판산NSC 2357962,3-DIMETHOXYHYDROCINNAMIC ACID3-(2,3-dimethoxyphenyl)propanoate2,3-DiMethoxybenzenepropionic Acid2,3-DiMethoxybenzenepropanoic Acid2,3-DiMethoxy-β-phenylpropionic Acidβ-(2,3-DiMethoxyphenyl)propionic Acid

3-(2,3-Dimethoxyphenyl)propanoicacidAS-63161SMR000068030EN300-122452,3-Dimethoxy-benzenepropanoic acidBenzenepropanoic acid,2,3-dimethoxy-NSC2357963-(2,3-Dimethoxy-phenyl)-propionic acid

데이터베이스 식별자

CAS: 10538-48-4
PubChem CID: 314929
DTXSID: DTXSID70311019
ChEMBL: CHEMBL1589084
EC Number: 691-930-1
Nikkaji: J3.727.993E

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 15
형식 전하: 0
복잡도: 205

물리화학적 성질

녹는점: 64 · 64-68 °C (lit.)
끓는 점: 160 °C · 160°C 1mm
밀도: 4 g/cm3 · 4 g/cm3
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름, 에틸아세테이트에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 4.73 · 4.73±0.10(Predicted)
색상: 회백색
InChI: 1S/C11H14O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-5H,6-7H2,1-2H3,(H,12,13)
InChIKey: QPHAUUNQQLRYCJ-UHFFFAOYSA-N
SMILES: COc1cccc(CCC(O)=O)c1OC

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (20%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-(2,3-Dimethoxyphenyl)propionic acid is a phenylalkylcarboxylic acid used in the synthesis of the 5-HT2c receptor agonists as biologically active compounds.