2,3,4-트리메톡시벤조산

2,3,4-Trimethoxybenzoic acid

HCID 11308CAS 573-11-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc(C(=O)O)c(OC)c1OC
InChIKey: HZNQSWJZTWOTKM-UHFFFAOYSA-N
분자식: C10H12O5
평균 분자량: 212.2 g/mol
단동위원소 질량: 212.06847348

이름 및 식별자

우선 이름: 2,3,4-Trimethoxybenzoic acid
IUPAC: 2,3,4-trimethoxybenzoic acid
현지명: 2,3,4-트리메톡시벤조산
영어명: 2,3,4-Trimethoxybenzoic acid
분자식: C10H12O5
분자량: 212.2

이름 및 동의어

2,3,4-TRIMETHOXYBENZOIC ACID573-11-5EINECS 209-350-0DTXSID00205912RefChem:441739DTXCID30128403209-350-0MFCD00002433Benzoic acid, 2,3,4-trimethoxy-Benzoic acid, trimethoxy-trimethoxybenzoic acidTrimetazidine Impurity 19

이름 더 보기

2,3,4-트리메톡시벤조산2,3,4-트라이메톡시벤조산AKOS 214-77RARECHEM AL BO 0027LABOTEST-BB LT004549152,3,4-TrimethoxybenzoicTrimetazidine Impurity L2,3,4-trimethoxybenzoateTrimetazidine Impurity 4

AP-065/41884107CK21632,3,4-Trimethoxybenzoic acid, >=98%AC-11256SY020854F2191-00772,3,4-Trimethoxy-benzoic acid50855-25-9

데이터베이스 식별자

CAS: 573-11-5
PubChem CID: 11308
DTXSID: DTXSID00205912
UNII: 9P6EKL32RJ
EC Number: 209-350-0
Nikkaji: J1.623C

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 65 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 15
형식 전하: 0
복잡도: 218

실험 및 물리화학적 성질

Kovats Retention Index1627

물리화학적 성질

녹는점: 99 · 99-102 °C (lit.)
끓는 점: 312.03 °C · 312.03°C (rough estimate)
밀도: 1.3006 · 1.3006 (rough estimate)
굴절률: 1.514 · 1.5140 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 결정성 분말
산도 계수 (pKa): 4.24 · 4.24±0.10(Predicted)
색상: 흰색에서 황백색까지
BRN: 2696073 · 2696073
InChI: 1S/C10H12O5/c1-13-7-5-4-6(10(11)12)8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)
InChIKey: HZNQSWJZTWOTKM-UHFFFAOYSA-N
SMILES: COc1ccc(C(O)=O)c(OC)c1OC
NIST: 2 · 2,3,4-Trimethoxybenzoic acid(573-11-5)

화학적 성질

WHITE TO OFF-WHITE CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 6 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29189900
risk_code: 36/37/38
safety_code: 24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2,3,4-Trimethoxybenzoic acid was used in the synthesis of tropoloisoquinoline alkaloid pareitropone. It was also used in the synthesis of isomeric tris(pyrogallol) derivatives and naphthoic acid.