Methyl-2,5-dihydroxybenzoat

Methyl Gentisate

HCID 75077CAS 2150-46-1

Grundinformationen

Standard-SMILES
COC(=O)c1cc(O)ccc1O
InChIKey
XGDPKUKRQHHZTH-UHFFFAOYSA-N
Summenformel
C8H8O4
Durchschnittliche Molmasse
168,15 g/mol
Monoisotopische Masse
168,04225873

Namen und Bezeichner

Bevorzugter Name
Methyl Gentisate
IUPAC
methyl 2,5-dihydroxybenzoate
Lokaler Name
Methyl-2,5-dihydroxybenzoat
Englischer Name
Methyl 2,5-dihydroxybenzoate
Summenformel
C8H8O4
Molmasse
168.15

Namen und Synonyme

Methyl gentisateRefChem:817725Methyl 2,5-dihydroxybenzoate2150-46-12,5-Dihydroxybenzoic acid methyl estermethyl dihydroxybenzoateGentisic Acid Methyl EsterBenzoic acid, 2,5-dihydroxy-, methyl esterGentisic acid, methyl esterMFCD00016464LS28B004KMCHEMBL1978880
Weitere Namen anzeigen
Methyl GentianaRARECHEM AL BF 0043TIMTEC-BB SBB0077112,5-hydroxybenzoateGentisic acid methylMethyl 2,5-DihydroxybenMETHYL 3,6-DIHYDROXYBENZOATE
NSC-618316methyl2,5-dihydroxybenzoateMethyl 2,?5-?DihydroxybenzoateMethyl-2,5-dihydroxybenzoateMETIL GENTISATOORISTAR MDHB25UNII-LS28B004KMSCHEMBL38890

Datenbank-Bezeichner

CAS
2150-46-1
PubChem CID
75077
DTXSID
DTXSID80175841
ChEMBL
CHEMBL1978880
ChEBI
CHEBI:191966
UNII
LS28B004KM
EC Number
218-427-8
Nikkaji
J80.402I

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2,6
Polarare Oberfläche (TPSA)
66,8 Ų
H-Brücken-Donoren
2
H-Brücken-Akzeptoren
4
Frei drehbare Bindungen
2
Schwere Atome
12

Experimentelle und physikochemische Eigenschaften

Physical DescriptionPowder; [Alfa Aesar MSDS]
Kovats Retention Index · 2 Einträge

1519

2993;2985

Physikochemische Eigenschaften

Schmelzpunkt
86 · 86-88 °C (lit.)
Siedepunkt
136 °C · 136 °C / 1mmHg
Dichte
1.354 · 1.354±0.06 g/cm3(Predicted)
storage temp.
Inert atmosphere,Room Temperature
Löslichkeit
DMSO (Slightly), Methanol (Slightly)
Aggregatzustand
Solid

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 0.7% (1 of 152) of reports.

Danger

H315 (30.3%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (69.1%): May cause an allergic skin reaction [Warning Sensitization, Skin];H318 (69.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (30.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (29.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H400 (69.1%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 152 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 152 reports by companies.;There are 8 notifications provided by 151 of 152 reports by companies with hazard statement code(s).;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 InformationStatus: Active Update: 17-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/21717
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Methyl benzoate.
Hazard Classes and CategoriesSkin Irrit. 2 (30.3%);Skin Sens. 1 (69.1%);Eye Dam. 1 (69.1%);Eye Irrit. 2 (30.3%);STOT SE 3 (29.6%);Aquatic Acute 1 (69.1%)

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 17-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/21717

Sicherheitsdaten

wgk
3
hs_code
29182900
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36
Speicherklasse
11 - Combustible Solids

Chemie und Industrie

Anwendungen

VerwendenMethyl 2,5-dihydroxybenzoate (methyl gentisate) may be used as a starting material in the synthesis of euonyminol.

Anbieter50 Anbieter

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

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