살리실산메틸에테르-d3

2-Methoxybenzoic acid

HCID 178946354CAS 96739-36-5
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기본 정보

표준 SMILES
COc1ccccc1C(=O)O
InChIKey
ILUJQPXNXACGAN-UHFFFAOYSA-N
분자식
C8H8O3
평균 분자량
152.15 g/mol

개요

O-methylsalicylic acid is a methoxybenzoic acid that is the methyl ether of salicylic acid. It has a role as a non-steroidal anti-inflammatory drug and a flavouring agent. It is a conjugate acid of an O-methylsalicylate.

이름 및 식별자

우선 이름
2-Methoxybenzoic acid
IUPAC
2-methoxybenzoic acid
현지명
살리실산메틸에테르-d3
영어명
Salicylic Acid Methyl Ether-d3
분자식
C8H8O3
분자량
152.15

이름 및 동의어

2-METHOXYBENZOIC ACIDo-Anisic acid579-75-9O-Methylsalicylic acido-Methoxybenzoic acidBenzoic acid, 2-methoxy-2-Anisic acidSalicylic acid methyl ether49WA6Z7GZACHEBI:421840NSC-3778DTXSID3060376
이름 더 보기
살리실산메틸에테르-d32-Methoxybenzoic acid-d32-(METHOXY-D3)BENZOIC ACIDILUJQPXNXACGAN-FIBGUPNXSA-NSalicylic Acid Methyl Ether-d3[2H3]-Salicylic Acid Methyl Ether2-(trideuteriomethoxy)benzoic acid
FEMA NO. 3943RefChem:87897DTXCID6042282209-447-8529-75-92-Methoxy-benzoic acidMFCD00002431O-Methoxy benzoic acid

데이터베이스 식별자

CAS
96739-36-5
ChEMBL
CHEMBL192311
ChEBI
CHEBI:421840
UNII
49WA6Z7GZA
EC Number
209-447-8
Nikkaji
J7.431D

물성

구조 계산 물성

XLogP
1.6
극성 표면적
46.5 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
2
무거운 원자 수
11

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP · 2건

1.59

1.62

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Solubility · 3건

5 mg/mL at 30 °C

soluble in boiling water, organic solvents

freely soluble (in ethanol)

Boiling Point · 2건

279.00 to 280.00 °C. @ 760.00 mm Hg

200 °C

물리화학적 성질

녹는점
99 · 99-102oC
저장 조건
Refrigerator
용해도
클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태
고체
색상
하얀색

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 1.6% (2 of 127) of reports.

Warning

H315 (98.4%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 127 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Benzoic acid, 2-methoxy-

Status: No longer Valid Update: 04-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19224

Benzoic acid, 2-methoxy-: 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 Summary · 1건

Causes excitement and muscle contraction or spasticity in intravenous and intraperitoneal lethal-dose studies of rats (intravenous LDLo = 2,750 mg/kg); [RTECS] Safe when used as a flavoring agent in food; [JECFA] May cause irritation; [Alfa Aesar MSDS] See Benzoic acid. See Anisole.

Hazard Classes and CategoriesSkin Irrit. 2 (98.4%)

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

UsesUsed as a flavoring agent; [FDA]
Use Classification · 5건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationBenzoic acid, 2-methoxy-: ACTIVE

응용 분야

용도Salicylic Acid Methyl Ether-d3 is an isotope labelled salicylic acid (S088125) derivative, a constituent widely used in organic synthesis.

공급사8 곳

南京世洲生物科技有限公司025-025-85560043 17301488900 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]

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