3,5-Dihydroxybenzoesure

3,5-Dihydroxybenzoic Acid

HCID 7424CAS 99-10-5
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Grundinformationen

Standard-SMILES
O=C(O)c1cc(O)cc(O)c1
InChIKey
UYEMGAFJOZZIFP-UHFFFAOYSA-N
Summenformel
C7H6O4
Durchschnittliche Molmasse
154,12 g/mol
Monoisotopische Masse
154,02660867

Namen und Bezeichner

Bevorzugter Name
3,5-Dihydroxybenzoic Acid
IUPAC
3,5-dihydroxybenzoic acid
Lokaler Name
3,5-Dihydroxybenzoesure
Englischer Name
3,5-Dihydroxybenzoic acid
Summenformel
C7H6O4
Molmasse
154.12

Namen und Synonyme

3,5-DIHYDROXYBENZOIC ACID99-10-5alpha-Resorcylic acid5-CarboxyresorcinolBenzoic acid, 3,5-dihydroxy-NSC 229482WC5LMO6L1NSC-22948DTXSID8059184CHEBI:39912RefChem:486870DTXCID3049093
Weitere Namen anzeigen
α-Resorcylic acidDOHBA3,5-DihydroxybenzoicTerbutaline Impurity ATerbutaline Sulfate Impurity A5-DHBA
202-730-7a-resorcylic acid3,5-DIHYDROXYBENZOATE3,5-Dihydroxybenzoicacid.alpha.-Resorcylic acidMFCD000025123,5-DHBATerbutaline EP Impurity A

Datenbank-Bezeichner

CAS
99-10-5
PubChem CID
7424
DTXSID
DTXSID8059184
ChEMBL
CHEMBL95308
ChEBI
CHEBI:39912
UNII
2WC5LMO6L1
EC Number
202-730-7
Nikkaji
J4.961A

Eigenschaften

Berechnete Struktureigenschaften

XLogP
0,9
Polarare Oberfläche (TPSA)
77,8 Ų
H-Brücken-Donoren
3
H-Brücken-Akzeptoren
4
Frei drehbare Bindungen
1
Schwere Atome
11

Experimentelle und physikochemische Eigenschaften

LogP0.86
Melting Point237 °C
Vapor Pressure0.0000021 [mmHg]
Physical Description · 2 Einträge

Beige powder; [Sigma-Aldrich MSDS]

Solid

Kovats Retention Index1617

Physikochemische Eigenschaften

Schmelzpunkt
236 · 236-238 °C (dec.) (lit.)
Siedepunkt
237.46 °C · 237.46°C (rough estimate)
Dichte
1.3725 · 1.3725 (rough estimate)
Brechungsindex
1.64 · 1.6400 (estimate)
Flammpunkt
200 °C · 200 °C
storage temp.
30 °C · Store below +30°C.

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (98.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (90.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 53 reports by companies from 10 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 Information · 3 Einträge

Chemical: Benzoic acid, 3,5-dihydroxy-

Status: Active Update: 08-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34258

Benzoic acid, 3,5-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryIntravenous LD50 (mouse) = 2,000 mg/kg; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (98.1%)；Eye Irrit. 2A (98.1%)；STOT SE 3 (90.6%)

Regulatorische Informationen

Regulatory Information · 3 Einträge

Chemical: Benzoic acid, 3,5-dihydroxy-

Status: Active Update: 08-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34258

Benzoic acid, 3,5-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

wgk
1
tsca
TSCA listed
hs_code
29182990
RTECS-Nr.
VH3708000
risk_code
36/37/38
Toxizität
LD50 orally in Rabbit: 4160 mg/kg

Chemie und Industrie

Verwendung und Herstellung

UsesSynthetic Polymer MALDI Matrix Compounds
General Manufacturing InformationBenzoic acid, 3,5-dihydroxy-: ACTIVE

Anwendungen

Verwenden3,5-Dihydroxybenzoic Acid is a metabolite of alkylresorcinol in human urine and plasma. 3,5-Dihydroxybenzoic Acid is also used as biomarker of whole grain wheat and rye.

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
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]

Ergänzende Hinweise

DefinitionChEBI: A dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 5.

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