3-Methylsalicylic Acid (HCID 6738)

Überblick

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.

Namen und Bezeichner

Bevorzugter Name: 3-Methylsalicylic Acid
IUPAC: 2-hydroxy-3-methylbenzoic acid
Lokaler Name: 2-Hydroxy-3-methylbenzoesäure
Englischer Name: 3-Methylsalicylic acid
Summenformel: C8H8O3
Molmasse: 152.15

Namen und Synonyme

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

Weitere Namen anzeigen

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

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 155

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

SpringerMaterials PropertiesCrystal structure

LogP · 2 Einträge

2.86

Vapor Pressure0.0000514 [mmHg]

Physical Description · 2 Einträge

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

Solid

Physikochemische Eigenschaften

Schmelzpunkt: 163 · 163-165 °C (lit.)
Siedepunkt: 234.6 °C · 234.6°C (rough estimate)
Dichte: 1.2143 · 1.2143 (rough estimate)
Dampfdruck: 0.065 · 0.065-0.307Pa at 25℃
Brechungsindex: 1.4945 · 1.4945 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: 5 %, · methanol: soluble5%, clear to slightly hazy (colorlessto faint brown)
pka: 1 · pK1:2.99 (25°C)
Aggregatzustand: Fine Powder
Farbe: Almost white
PH: 2.8 · 2.8 (1.5g/l, H2O, 20℃)
Wasserlöslichkeit: 1.5 g/L · 1.5 g/L (20 ºC)
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
CAS Datenbank: 83 · 83-40-9(CAS DataBase Reference)
NIST chemische Informationen: Hydroxytoluic acid(83-40-9)
EPA chemische Informationen: 3 · 3-Methylsalicylic acid (83-40-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Regulatory Information · 2 Einträge

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%)

Sicherheitsdaten

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

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMembrane

Verwendung und Herstellung

UsesUsed to make dyes; [Merck Index]

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

Anwendungen

Verwenden3-Methylsalicylic acid is used in manufacture of dyes.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

o-Kresol

Nachgelagerte Produkte

o-Anissure Dinatrium-5-[(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-yliden)(2,6-dichlorphenyl)methyl]-3-methylsalicylat 2-Methoxy-3-methylbenzoic acid 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 5-[(3-Carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-yliden)[4-(diethylamino)phenyl]methyl]-3-methylsalicylsure 5,5'-[4-(Dimethylamino)benzyliden]bis(3-methylsalicyl)sure 5-[(3-Carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-yliden)[4-(dimethylamino)phenyl]methyl]-3-methylsalicylsure 5-[(3-Carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-yliden)[4-[(4-tolyl)amino]phenyl]methyl]-3-methylsalicylsure DIRECT ORANGE 6 Dinatrium-5-[[4'-[(1-amino-4-sulfonato-2-naphthyl)azo][1,1'-biphenyl]-4-yl]azo]salicylat

Anbieter50 Anbieter

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]

Ergänzende Hinweise

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

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