5-(Hydroxymethyl)resorcin
3,5-Dihydroxybenzyl alcohol
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Grundinformationen
- CAS
29654-55-5- Standard-SMILES
OCc1cc(O)cc(O)c1- InChIKey
NGYYFWGABVVEPL-UHFFFAOYSA-N- Summenformel
- C7H8O3
- Durchschnittliche Molmasse
- 140,14 g/mol
- Monoisotopische Masse
- 140,04734411
Überblick
5-(hydroxymethyl)benzene-1,3-diol is a member of resorcinols.
Namen und Bezeichner
- Bevorzugter Name
- 3,5-Dihydroxybenzyl alcohol
- IUPAC
- 5-(hydroxymethyl)benzene-1,3-diol
- Lokaler Name
- 5-(Hydroxymethyl)resorcin
- Englischer Name
- 3,5-Dihydroxybenzyl alcohol
- Summenformel
- C7H8O3
- Molmasse
- 140.14
Namen und Synonyme
3,5-Dihydroxybenzyl alcohol29654-55-51,3-Benzenediol, 5-(hydroxymethyl)-BENZYL ALCOHOL, 3,5-DIHYDROXY-DTXSID30183830N93GGY9WECRefChem:91546DTXCID70106321249-751-85-(Hydroxymethyl)benzene-1,3-diol5-(Hydroxymethyl)-1,3-benzenediol5-(Hydroxymethyl)resorcinol
Weitere Namen anzeigen
2-(hydroxymethyl)benzene-1,4-diol3,5-DihydroxybenzylRARECHEM AL BD 02523,5-dihydroxy Methanol3,5-Dihydroxybenzyl alchydroxyMethyl)resorcinol3-dihidroxybenzylalcohol5-Dihydroxybenzylalcohol3，5-dihidroxybenzylalcohol
MFCD000168673,5-DihydroxybenzylalcoholEINECS 249-751-83,5-dihydroxy benzyl alcohol5-HYDROXYMETHYLBENZENE-1,3-DIOLCHEMBL40766145-hydroxymethyl-benzene-1,3-diol3,5-Dihydroxybenzyl alcohol, 99%
Datenbank-Bezeichner
- CAS
29654-55-5- PubChem CID
- 34661
- DTXSID
DTXSID30183830- ChEMBL
CHEMBL4076614- ChEBI
CHEBI:214756- UNII
- N93GGY9WEC
- EC Number
- 249-751-8
- Nikkaji
- J41.852H
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 0,3
- Polarare Oberfläche (TPSA)
- 60,7 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 95
Physikochemische Eigenschaften
- Schmelzpunkt
- 182 · 182-186 °C (dec.) (lit.)
- Siedepunkt
- 216.62 °C · 216.62°C (rough estimate)
- Dichte
- 1.2127 · 1.2127 (rough estimate)
- Brechungsindex
- 1.4638 · 1.4638 (estimate)
- storage temp.
- 2 · Inert atmosphere,2-8°C
- Löslichkeit
- Soluble in DMSO, methanol.
- Aggregatzustand
- Crystalline Powder
- pka
- 9.23 · 9.23±0.10(Predicted)
- Farbe
- Off-white to beige-pink or gray
- BRN
- 2326351 · 2326351
- InChI
- InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2
- InChIKey
- NGYYFWGABVVEPL-UHFFFAOYSA-N
- SMILES
- C1(O)=CC(CO)=CC(O)=C1
- CAS Datenbank
- 29654 · 29654-55-5(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information1,3-Benzenediol, 5-(hydroxymethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29052900
- RTECS-Nr.
- DO1400000
- risk_code
- 36/37/38
- Toxizität
- mouse,LD50,intravenous,750mg/kg (750mg/kg),British Journal of Pharmacology and Chemotherapy. Vol. 22, Pg. 221, 1964.
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
Beschreibung3,5-dihydroxybenzyl alcohol: a kind of critical medicine intermediate and chemical intermediate3,5-Dihydroxybenzyl alcohol is a colourless product with a melting point of 182~186℃. It is soluble in water, ethanol, ether, THF and other polar solvents. This compound is a vital pharmaceutical and chemical intermediate and an essential raw material for organic synthesis. It can be used as a raw material to prepare pseudo-choleretic drugs with intellectual property rights in my country, such as pseudo-amyloid, bonicon, bromoprim, and resveratrol. It has antibacterial, anti-inflammatory, anti-tumour, antioxidant, anti-shock, and coronary heart disease prevention and treatment biological activities. It is mainly isolated from Veratrum ussuri and Veratrum hairy spike produced in Northeast China; it can also be used to synthesize pharmaceutical intermediates such as 3,5-dihydroxybenzaldehyde and 3,5-dihydroxybenzoyl ethyl ketone, and can also be used as an additive in the field of fine chemicals such as daily chemicals.
Verwenden3,5-Dihydroxybenzyl Alcohol is a used as a dendrimer building block.
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