4,4-Di(hydroxymethyl)bicyclo(2.2.1)heptene

HCID 110917CAS 6707-12-6

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Grundinformationen

Standard-SMILES: OCC1(CO)CC2C=CC1C2
InChIKey: DSHXMENPUICESR-UHFFFAOYSA-N
Summenformel: C9H14O2
Durchschnittliche Molmasse: 154,21 g/mol
Monoisotopische Masse: 154,09937969

Namen und Bezeichner

Bevorzugter Name: 4,4-Di(hydroxymethyl)bicyclo(2.2.1)heptene
IUPAC: [2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
Englischer Name: 5-Norbornene-2,2-dimethanol
Summenformel: C9H14O2
Molmasse: 154.21

Namen und Synonyme

Bicyclo[2.2.1]hept-5-ene-2,2-dimethanolBicyclo(2.2.1)hept-5-ene-2,2-dimethanol4,4-Di(hydroxymethyl)bicyclo(2.2.1)hepteneDTXSID308843304,4-Di(hydroxymethyl)bicyclo[2.2.1]hepteneRefChem:507206DTXCID801021368624-593-65-Norbornene-2,2-dimethanol6707-12-6Bicyclo[2.2.1]hept-5-ene-2,2-diyldimethanolMFCD00167595

Weitere Namen anzeigen

Norborna-5-ene-2,2-dimethanol5-Norbornene-2,2-dimethanol>5-NORBORNENE-2,2-DIMETHANOL 95+%Bicyclo[2.2.1]hepta-5-ene-2,2-bismethanol(6-methylol-6-bicyclo[2.2.1]hept-2-enyl)methanol5-(Hydroxymethyl)-5-bicyclo[2.2.1]hept-2-enyl]methanol

[2-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]methanol[2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol2,2-Bis(hydroxymethyl)-5-norborneneN06365-Norbornene-2.2-dimethanolSCHEMBL4661902,2-bishydroxymethyl-5-norbornene2,2-di-hydroxymethyl-norborn-5-ene

Datenbank-Bezeichner

CAS: 6707-12-6
PubChem CID: 110917
DTXSID: DTXSID30884330
EC Number: 624-593-6
Nikkaji: J421.829I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 182

Physikochemische Eigenschaften

Schmelzpunkt: 111 · 111-113 °C (lit.)
Siedepunkt: 252.9 · 252.9±15.0 °C(Predicted)
Dichte: 1.15 · 1.150±0.06 g/cm3(Predicted)
Löslichkeit: very faint turbidity in Methanol
Aggregatzustand: powder to crystal
pka: 14.62 · 14.62±0.10(Predicted)
Farbe: White to Light yellow
InChI: 1S/C9H14O2/c10-5-9(6-11)4-7-1-2-8(9)3-7/h1-2,7-8,10-11H,3-6H2/t7-,8+/m0/s1
InChIKey: DSHXMENPUICESR-JGVFFNPUSA-N
SMILES: OCC1(CO)C[C@@H]2C[C@H]1C=C2
EPA chemische Informationen: 2.2 · Bicyclo[2.2.1]hept-5-ene-2,2-dimethanol (6707-12-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): 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 40 reports by companies from 3 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.