기본 정보
- 표준 SMILES
COc1ccccc1C(=O)O- InChIKey
ILUJQPXNXACGAN-UHFFFAOYSA-N- 분자식
- C8H8O3
- 평균 분자량
- 152.15 g/mol
- 단동위원소 질량
- 152.04734412
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
- 영어명
- o-Anisic acid
- 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
2-methoxybenzoic2-methoxy-benzoicacio-anisicNSC 3778FEMA 3943o-Anissureo-Anisc Acid
FEMA NO. 3943RefChem:87897DTXCID6042282209-447-8529-75-92-Methoxy-benzoic acidMFCD00002431O-Methoxy benzoic acid
데이터베이스 식별자
- CAS
579-75-9- PubChem CID
- 11370
- DTXSID
DTXSID3060376- 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
- 형식 전하
- 0
- 복잡도
- 144
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP
1.59
1.62
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Solubility
5 mg/mL at 30 °C
soluble in boiling water, organic solvents
freely soluble (in ethanol)
Boiling Point
279.00 to 280.00 °C. @ 760.00 mm Hg
200 °C
Melting Point106 °C
Physical Description
White odorless powder; [Alfa Aesar MSDS]
Solid
white crystalline needles with practically no odour
물리화학적 성질
- 녹는점
- 98 · 98-100 °C(lit.)
- 끓는 점
- 200 °C · 200°C
- 밀도
- 1.2143 · 1.2143 (rough estimate)
- 증기압
- 0.002 Pa · 0.002Pa at 25℃
- 굴절률
- 1.4945 · 1.4945 (estimate)
- FEMA
- 3943 · 3943 | 2-METHOXYBENZOIC ACID
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 5 g/L · 5g/L
- 물리적 상태
- 결정성 분말
- 산도 계수 (pKa)
- 4.09 · 4.09±0.10(Predicted)
- 색상
- 흰색에서 황백색까지
- 냄새
- 냄새 없는
- 수용성
- 4.2 g/L · 4.2g/L(25℃)
- JECFA Number
- 881 · 881
- BRN
- 509929 · 509929
- Henry's Law Constant
- 2.5 · 2.5×103 mol/(m3Pa) at 25℃, Abraham and Jr. (2019)
- InChI
- 1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
- InChIKey
- ILUJQPXNXACGAN-UHFFFAOYSA-N
- SMILES
- COc1ccccc1C(O)=O
- LogP
- 2.046 at · 2.046 at 25℃
- NIST
- 2 · Benzoic acid, 2-methoxy-(579-75-9)
- EPA
- 2 · Benzoic acid, 2-methoxy- (579-75-9)
화학적 성질
White to off-white crystalline powder
안전 및 규제
GHS 분류
GHS Classification
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
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
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%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BZ4385000
- HS 번호
- 29189090
- hazard_code
- Xi
- safety_code
- 24/25
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
UsesUsed as a flavoring agent; [FDA]
Use Classification
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
용도2-Methoxybenzoic Acid is used in the preparation of benzohydroxamic acids as potent and selective anti-hepatitis C virus (HCV) agents.
일반 설명2-Methoxybenzoic acid was added as carbon supplement in the culture medium of Moraxella osloensis. Photophysics of 2-methoxybenzoic acid has been investigated using both the time-correlated single photon counting and the fluorescence up-conversion techniques.
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추가 설명
정의ChEBI: A methoxybenzoic acid that is the methyl ether of salicylic acid.
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