3,4,5-트리메톡시벤조산

3,4,5-Trimethoxybenzoic Acid

HCID 8357CAS 118-41-2
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기본 정보

표준 SMILES
COc1cc(C(=O)O)cc(OC)c1OC
InChIKey
SJSOFNCYXJUNBT-UHFFFAOYSA-N
분자식
C10H12O5
평균 분자량
212.2 g/mol
단동위원소 질량
212.06847348

개요

3,4,5-trimethoxybenzoic acid is a benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents. It has a role as a plant metabolite, a human xenobiotic metabolite and a human urinary metabolite. It is a member of benzoic acids and a member of methoxybenzenes. It is functionally related to a benzoic acid. It is a conjugate acid of a 3,4,5-trimethoxybenzoate.

이름 및 식별자

우선 이름
3,4,5-Trimethoxybenzoic Acid
IUPAC
3,4,5-trimethoxybenzoic acid
현지명
3,4,5-트리메톡시벤조산
영어명
3,4,5-Trimethoxy benzoic acid
분자식
C10H12O5
분자량
212.2

이름 및 동의어

3,4,5-TRIMETHOXYBENZOIC ACID118-41-2Eudesmic acidGallic acid trimethyl etherTrimethylgallic acidTri-O-methylgallic acidBenzoic acid, 3,4,5-trimethoxy-V5C9H0SC9FNSC-2525DTXSID3059472CHEBI:454991RefChem:90933
이름 더 보기
3,4,5-트리메톡시벤조산3,4,5-트라이메쏘옥시벤조산3,4,5-AKOS 213-36AKOS BBS-00003718RARECHEM AL BO 0043
DTXCID3033432204-248-2Veratric acid, 5-methoxy-3,4,5-Trimethoxy Benzoic AcidNSC 2525MFCD000025013,4,5-trimethoxy-benzoic acid5-methoxy-veratric acid

데이터베이스 식별자

CAS
118-41-2
PubChem CID
8357
DTXSID
DTXSID3059472
ChEMBL
CHEMBL377172
ChEBI
CHEBI:454991
UNII
V5C9H0SC9F
EC Number
204-248-2
Nikkaji
J38.676F

물성

구조 계산 물성

XLogP
1.4
극성 표면적
65 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
5
회전 가능 결합 수
4
무거운 원자 수
15

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Benzoic Acid Derivatives
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point171 - 172 °C
Physical Description · 2건

Beige or white fine crystalline powder; [Acros Organics MSDS]

Solid

물리화학적 성질

녹는점
168 · 168-171 °C (lit.)
끓는 점
225 · 225-227 °C/10 mmHg (lit.)
밀도
1.3006 · 1.3006 (rough estimate)
굴절률
1.514 · 1.5140 (estimate)
인화점
225 · 225-226°C/10mm
저장 조건
Sealed in dry,Room Temperature

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 39.2% (40 of 102) of reports.

Warning

H315 (59.8%): 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 102 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Benzoic acid, 3,4,5-trimethoxy-

Status: Active Update: 13-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19679

Benzoic acid, 3,4,5-trimethoxy-: 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.

Hazards SummaryAn irritant; [Acros Organics MSDS] See 2-Methoxybenzoic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (59.8%)

안전 데이터

wgk
1
tsca
TSCA listed
HS 번호
29189090
risk_code
36/37/38-20/21/22
hazard_code
Xi,Xn
safety_code
26-36

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

General Manufacturing InformationBenzoic acid, 3,4,5-trimethoxy-: ACTIVE

응용 분야

용도A metabolite of Trimebutine (T795605).

상·하류 제품 정보

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [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]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]

추가 설명

정의ChEBI: A benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents.

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