3-Methylsalicylic Acid (HCID 6738)

개요

3-methylsalicylic acid is a monohydroxybenzoic acid consisting of salicylic acid carrying a methyl group at the 3-position. It has a role as a bacterial xenobiotic metabolite. It is functionally related to a salicylic acid. It is a conjugate acid of a 3-methylsalicylate.

이름 및 식별자

우선 이름: 3-Methylsalicylic Acid
IUPAC: 2-hydroxy-3-methylbenzoic acid
영어명: 3-Methylsalicylic acid
분자식: C8H8O3
분자량: 152.15

이름 및 동의어

3-Methylsalicylic acid83-40-92-Hydroxy-3-methylbenzoic acidHydroxytoluic acidO-CRESOTIC ACIDo-Cresotinic acido-Homosalicylic acidCresotic acid2-Hydroxy-m-toluic acidCresotinic acidBenzoic acid, 2-hydroxy-3-methyl-Homosalicylic acid

이름 더 보기

o-Kresotinic AcidO-METHYLSALICYLIC ACIDORTHO CRESOTINIC ACID2-ANISIC ACID3-MSo-msa

2,3-Cresotinic acid3-Methyl-2-hydroxybenzoic acidHydroxytoluylsaeureAcido hidroxitoluicoAcide hydroxytoluique3-MethylsalicylsaeureAcido ortocresotinicoAcidum hydroxitoluicum

데이터베이스 식별자

CAS: 83-40-9
PubChem CID: 6738
DTXSID: DTXSID9038686
ChEMBL: CHEMBL448399
ChEBI: CHEBI:20141
UNII: ZH3HEY032H
EC Number: 201-473-8
Nikkaji: J4.632I

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 155

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

SpringerMaterials PropertiesCrystal structure

LogP · 2건

2.86

Vapor Pressure0.0000514 [mmHg]

Physical Description · 2건

White to slightly reddish odorless solid; [Merck Index] White odorless powder; [Alfa Aesar MSDS]

Solid

물리화학적 성질

녹는점: 163 · 163-165 °C (lit.)
끓는 점: 234.6 °C · 234.6°C (rough estimate)
밀도: 1.2143 · 1.2143 (rough estimate)
증기압: 0.065 · 0.065-0.307Pa at 25℃
굴절률: 1.4945 · 1.4945 (estimate)
저장 조건: Inert atmosphere,Room Temperature
용해도: 5 %, · 메탄올: 가용성 5%, 투명하거나 약간 흐릿함(무색 내지 희미한 갈색)
산도 계수 (pKa): 1 · pK1:2.99 (25°C)
물리적 상태: 고운 가루
색상: 거의 흰색
수소이온지수(pH): 2.8 · 2.8 (1.5g/l, H2O, 20℃)
수용성: 1.5 g/L · 1.5g/L(20℃)
Merck: 14 · 14,2581
BRN: 2086811 · 2086811
InChI: 1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKey: WHSXTWFYRGOBGO-UHFFFAOYSA-N
SMILES: Cc1cccc(C(O)=O)c1O
LogP: 2.79 · 2.79-2.86
NIST: Hydroxytoluic acid(83-40-9)
EPA: 3 · 3-Methylsalicylic acid (83-40-9)

화학적 성질

White To Slightly Reddish Crystalline Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (32.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 155 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Benzoic acid, 2-hydroxy-3-methyl-

Status: Active Update: 05-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23670

Hazards SummaryAn irritant that may cause serious eye injury; Harmful by ingestion; [Alfa Aesar MSDS] See Salicylic acid.

Hazard Classes and CategoriesAcute Tox. 4 (32.9%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: BZ4385000
ridadr: UN 2811
독성: LD50 oral in rat: 445mg/kg
HS 번호: 29182990
risk_code: 22-37/38-41
hazard_code: Xn
safety_code: 26-36/39-22
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Cellular LocationsMembrane

용도 및 제조

UsesUsed to make dyes; [Merck Index]

General Manufacturing InformationBenzoic acid, 2-hydroxy-3-methyl-: ACTIVE

응용 분야

용도3-Methylsalicylic acid is used in manufacture of dyes.

일반 설명3-Methylsalicylic acid reacts with WOCl4 to yield tungsten(VI) oxo-salicylate complexes.

상·하류 제품 정보

상류 원료

O-크레졸

하류 제품

o-Anisic acid 크로마주롤B 2-METHOXY-3-메틸렌산 NSC 46633 2-Hydroxy-5-[[4-[(4-hydroxy-3-nitro-5-sodiosulfophenyl)azo]-5-methyl-2-methoxyphenyl]azo]-3-methylbenzoic acid sodium salt DIRECT ORANGE 1 모던트바이올렛1 5,5'-[4-(dimethylamino)benzylidene]bis(3-methylsalicylic) acid 5-[(3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)[4-(dimethylamino)phenyl]methyl]-3-methylsalicylic acid 5-[(3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)[4-[(4-tolyl)amino]phenyl]methyl]-3-methylsalicylic acid DIRECT ORANGE 6 disodium 5-[[4'-[(1-amino-4-sulphonato-2-naphthyl)azo][1,1'-biphenyl]-4-yl]azo]salicylate

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

추가 설명

정의ChEBI: A monohydroxybenzoic acid consisting of salicylic acid carrying a methyl group at the 3-position.

연결된 노트

불러오는 중…

3-Methylsalicylic Acid

기본 정보

개요