Methyl-3-hydroxybenzoat

Methyl 3-Hydroxybenzoate

HCID 88068CAS 19438-10-9

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Grundinformationen

Standard-SMILES: COC(=O)c1cccc(O)c1
InChIKey: YKUCHDXIBAQWSF-UHFFFAOYSA-N
Summenformel: C8H8O3
Durchschnittliche Molmasse: 152,15 g/mol
Monoisotopische Masse: 152,04734411

Namen und Bezeichner

Bevorzugter Name: Methyl 3-Hydroxybenzoate
IUPAC: methyl 3-hydroxybenzoate
Lokaler Name: Methyl-3-hydroxybenzoat
Englischer Name: Methyl 3-hydroxybenzoate
Summenformel: C8H8O3
Molmasse: 152.15

Namen und Synonyme

Methyl 3-hydroxybenzoate19438-10-9Methyl m-hydroxybenzoate3-Hydroxybenzoic acid methyl esterm-Carbomethoxyphenolm-Hydroxybenzoic acid methyl esterBenzoic acid, 3-hydroxy-, methyl esterMethyl m-oxybenzoate3-(Methoxycarbonyl)phenol3-carbomethoxyphenolBenzoic acid, m-hydroxy-, methyl esterNSC 40536

Weitere Namen anzeigen

AKOS BBB/380AKOS BBS-00004297RARECHEM AL BF 0067Methyl 3-hydroxybenzo

569M9G3STJEINECS 243-071-5NSC-40536AI3-31869DTXSID50173071BENZOIC ACID,3-HYDROXY,METHYL ESTERRefChem:815509DTXCID8095562

Datenbank-Bezeichner

CAS: 19438-10-9
PubChem CID: 88068
DTXSID: DTXSID50173071
ChEMBL: CHEMBL2272613
ChEBI: CHEBI:165218
UNII: 569M9G3STJ
EC Number: 243-071-5
Nikkaji: J47.816D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 144

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index · 2 Einträge

1415；1389；1384；1365；1429

2012

Physikochemische Eigenschaften

Schmelzpunkt: 70 · 70-72 °C (lit.)
Siedepunkt: 280 · 280-281 °C/709 mmHg (lit.)
Dichte: 1.1528 · 1.1528
Brechungsindex: 1.4447 · 1.4447 (estimate)
Flammpunkt: 280 · 280-281°C/708mm
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Soluble in chloroform, dimetyl Sulfoxide,ethanol and methanol.
pka: 9.15 · 9.15±0.10(Predicted)
Aggregatzustand: Crystals
Farbe: Beige
BRN: 2208129 · 2208129
InChI: InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3
InChIKey: YKUCHDXIBAQWSF-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC(O)=C1
LogP: 1.89 · 1.890
CAS Datenbank: 19438 · 19438-10-9(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-HO-C6H4-COOCH3(19438-10-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (90%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 60 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.

Gefahrenhinweise

Regulatory InformationChemical: Benzoic acid, 3-hydroxy-, methyl ester

Hazard Classes and CategoriesAcute Tox. 4 (90%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98.3%)

Regulatorische Informationen

Regulatory InformationChemical: Benzoic acid, 3-hydroxy-, methyl ester

Sicherheitsdaten

wgk: 3
hs_code: 29163100
risk_code: 22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenMethyl 3-hydroxybenzoate is used in the preparation of 3-hydroxybenzene-1,2-dicarbaldehyde and O-methyl O-[3-methyl-4-(methylthio)phenyl]O-(3-methylcarboxyphenyl) phosphorothioate.