3-Methylbenzyl alcohol (HCID 11476)

Namen und Bezeichner

Bevorzugter Name: 3-Methylbenzyl alcohol
IUPAC: (3-methylphenyl)methanol
Lokaler Name: 3-Methylbenzylalkohol
Englischer Name: 3-Methylbenzyl alcohol
Summenformel: C8H10O
Molmasse: 122.16

Namen und Synonyme

3-METHYLBENZYL ALCOHOL587-03-1m-tolylmethanol(3-Methylphenyl)methanolm-Tolyl carbinolm-METHYLBENZYL ALCOHOLTTG38P37U63-methyl-benzenemethanolDTXSID4039497NSC-9397CHEBI:279953-MBA

Weitere Namen anzeigen

3-methylbenzyl3-TOLYLCARBINOLRARECHEM AL BD 0073Meclizine Impurity 5ALPHA-HYDROXY-M-XYLENE

RefChem:504149DTXCID2019497209-595-3Benzenemethanol, 3-methyl-3-Methylbenzenemethanol3-methylbenzylalcoholm-TolualcoholMFCD00004646

Datenbank-Bezeichner

CAS: 587-03-1
PubChem CID: 11476
DTXSID: DTXSID4039497
ChEBI: CHEBI:27995
UNII: TTG38P37U6
EC Number: 209-595-3
Nikkaji: J134.611C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 80

Experimentelle und physikochemische Eigenschaften

Vapor Pressure0.01 [mmHg]

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Kovats Retention Index1104.2

Physikochemische Eigenschaften

Schmelzpunkt: -20 °C · <-20 °C
Siedepunkt: 215 °C740 · 215 °C740 mm Hg(lit.)
Dichte: 1.015 g/mL · 1.015 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.534(lit.)
Flammpunkt: 222 °F · 222 °F
storage temp.: Store at room temperature
pka: 14.63 · 14.63±0.10(Predicted)
Aggregatzustand: clear liquid
Farbe: Colorless to Almost colorless
Wichte: 1.02 · 1.02
BRN: 2324516 · 2324516
Henry's Law Constant: 2.2 · 2.2×101 mol/(m3Pa) at 25℃, Wang et al. (2017)
InChI: InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3
InChIKey: JJCKHVUTVOPLBV-UHFFFAOYSA-N
SMILES: C1(CO)=CC=CC(C)=C1
LogP: 1.6 · 1.600
CAS Datenbank: 587 · 587-03-1(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-Methylbenzyl alcohol(587-03-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (14.3%): 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 (28.6%): 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 7 reports by companies from 4 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

Hazards SummaryCauses other changes to lungs, thorax in acute inhalation studies of rats; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See Benzyl alcohol.

Hazard Classes and CategoriesAcute Tox. 4 (14.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (28.6%)

Toxikologische Informationen

Adverse EffectsNeurotoxin - Acute solvent syndrome

Sicherheitsdaten

wgk: 3
hs_code: 29062990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Pharmakologische Informationen

Metabolism/Metabolites3-Methylbenzylalcohol is a known human metabolite of m-xylene.

Anwendungen

Verwenden3-Methylbenzyl Alcohol is useful for the synthesis of dialkyl aryl phosphates and dialkyl arylalkyl phosphates which possesses inhibitory activities against acetylcholinesterase (AChE) and butyrylchlorinesterase (BChE).

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

3-(ChloroMethyl)benzylalcohol

Nachgelagerte Produkte

m-Toluylsure α-Brom-m-xylol α-Chlor-m-xylol 3-(3-Methylphenyl)propiophenone 2-(3-methylphenyl)quinazolin-4-ol

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]

上海利卡斯实业有限公司19821976800 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: 3-methylbenzyl alcohol is a methylbenzyl alcohol that is toluene in which one of the meta hydrogens has been replaced by a hydroxymethyl group. It is a primary alcohol and a methylbenzyl alcohol.