2-히드록시3-메톡시벤조산

3-Methoxysalicylic acid

HCID 70140CAS 877-22-5
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
COc1cccc(C(=O)O)c1O
InChIKey
AUZQQIPZESHNMG-UHFFFAOYSA-N
분자식
C8H8O4
평균 분자량
168.15 g/mol
단동위원소 질량
168.04225873

이름 및 식별자

우선 이름
3-Methoxysalicylic acid
IUPAC
2-hydroxy-3-methoxybenzoic acid
현지명
2-히드록시3-메톡시벤조산
영어명
3-Methoxysalicylic acid
분자식
C8H8O4
분자량
168.15

이름 및 동의어

3-Methoxysalicylic acid2-Hydroxy-3-methoxybenzoic acid877-22-5o-Vanillic acidm-Anisic acid, 2-hydroxy-3J31Y0E2IMNSC-134533NSC-408167CHEBI:68496DTXSID20236566RefChem:94666DTXCID50159057
이름 더 보기
2-히드록시3-메톡시벤조산3-메쏘옥시살리실산ortho-vanillic acid3-MethoxysaL2-VANILLIC ACIDRARECHEM AL BE 0033acideorthovanillique3-Methoxysalicylic a2-hydroxy-m-anisicaci3-methoxysalicylicaci
212-888-9Benzoic acid, 2-hydroxy-3-methoxy-Acide orthovanillique3-Hydroxy-m-anisic acidMFCD000024452-hydroxy-3-methoxy-benzoic acid2-Hydroxy-3-Methoxy Benzoic AcidWLN: QVR BQ CO1

데이터베이스 식별자

CAS
877-22-5
PubChem CID
70140
DTXSID
DTXSID20236566
ChEMBL
CHEMBL450441
ChEBI
CHEBI:68496
UNII
3J31Y0E2IM
EC Number
212-888-9
Nikkaji
J55.236D

물성

구조 계산 물성

XLogP
1.9
극성 표면적
66.8 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
4
회전 가능 결합 수
2
무거운 원자 수
12

실험 및 물리화학적 성질

Physical DescriptionSolid

물리화학적 성질

녹는점
147 · 147-150 °C(lit.)
끓는 점
217.07 °C · 217.07°C (rough estimate)
밀도
1.1816 · 1.1816 (rough estimate)
굴절률
1.4611 · 1.4611 (estimate)
저장 조건
Sealed in dry,Room Temperature
용해도
DMSO(약간 용해됨), 메탄올(약간 용해됨)

화학적 성질

beige powder

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 4.3% (2 of 47) of reports.

Warning

H315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (93.6%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 47 reports by companies.；There are 5 notifications provided by 45 of 47 reports by companies with hazard statement code(s).；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

Regulatory InformationChemical: Benzoic acid, 2-hydroxy-3-methoxy-
Hazard Classes and CategoriesSkin Irrit. 2 (95.7%)；Eye Irrit. 2 (95.7%)；STOT SE 3 (93.6%)

규제 정보

Regulatory InformationChemical: Benzoic acid, 2-hydroxy-3-methoxy-

안전 데이터

wgk
3
rtecs
BZ4840000
HS 번호
29189900
risk_code
36/37/38-20/21/22
hazard_code
Xi,Xn
safety_code
26-37/39-36

화학 및 산업

응용 분야 · 1건

용도o-Vanillic Acid, is a derivative of Vanillic Acid (V097350), used as a flavoring agent. o-Vanillic Acid, is also a building block used for the synthesis of more complex pharmaceutical compounds such as Warfarin (W498500), and Phenprocoumon (P318820).

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]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

추가 설명

정의ChEBI: 3-methoxysalicylic acid is benzoic acid substituted with a hydroxy group at position C-2 and a methoxy group at position C-3. It has a role as a metabolite.

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