2,3,5-Trimethylphenol

HCID 12769CAS 697-82-5

基本情報

標準SMILES: Cc1cc(C)c(C)c(O)c1
InChIKey: OGRAOKJKVGDSFR-UHFFFAOYSA-N
分子式: C9H12O
平均分子量: 136.19 g/mol
単同位体質量: 136.088815

名称と識別子

優先名称: 2,3,5-Trimethylphenol
IUPAC: 2,3,5-trimethylphenol
英語名: 2,3,5-Trimethylphenol
分子式: C9H12O
分子量: 136.19098

名称と別名

2,3,5-TRIMETHYLPHENOL697-82-5IsopseudocumenolPhenol, 2,3,5-trimethyl-1-Hydroxy-2,3,5-trimethylbenzene6-HYDROXYPSEUDOCUMENEDTXSID3047184Phenol, 2,3,5(or 3,4,5)-trimethyl-1S1061ZBQ1NSC 5296NSC-5296EINECS 211-806-9

名称をさらに表示

DTXCID1027184CHEBI:38570METACRESOL IMPURITY M [EP IMPURITY]METACRESOL IMPURITY M (EP IMPURITY)RefChem:441843Phenol, 2,3,5trimethyl1Hydroxy2,3,5trimethylbenzene211-806-9

データベース識別子

CAS: 697-82-5、70969-66-3
PubChem CID: 12769
DTXSID: DTXSID3047184
ChEMBL: CHEMBL3182604
ChEBI: CHEBI:38570
UNII: 1S1061ZBQ1
EC Number: 211-806-9
Nikkaji: J43.368C

物性

構造計算による物性

XLogP: 2.7
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 111

実験および物理化学的性質

Physical DescriptionBeige fibers or powder; [Alfa Aesar MSDS]

Kovats Retention Index · 3 件

1235；1235；1236；1246；1260；1278；1247；1260；1242

1276.1；1277.2；1279.7；1276.1；1275；1296；1275.6；1267.5；1273；1275；214.7；217.22

2228；2211；2248

物理化学的性質

融点: 93.5 °C · 93.5 °C
沸点: 230.5 °C · 230.5 °C
比重(密度): 0.996 · 0.996±0.06 g/cm3(Predicted)
酸解離定数(Pka): 10.53 · 10.53±0.15(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (37.6%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (62.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (62.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (57.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 157 reports by companies from 12 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.

危険有害性情報

Regulatory Information · 3 件

Chemical: Phenol, 2,3,5-trimethyl-

Status: Active Update: 26-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19015；Status: Active Update: 26-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/31966

2,3,5-Trimethylphenol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Corr. 1C (37.6%)；Skin Irrit. 2 (62.4%)；Eye Irrit. 2 (62.4%)；STOT SE 3 (57.3%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.