(1-メチルエチル)フェノール

(1-メチルエチル)フェノール · isopropylphenol · 1-METHYLETHYLPHENOL · Phenol,(1-methylethyl)- · 25168-06-3 Isopropylphenol isomer mixture

https://huagongshe.com/ja/chemical/6943

識別子と物理属性

CAS No.	25168-06-3
分子式	C9H12O
平均分子量	136.19 g/mol
単同位体質量	136.088815 g/mol
SMILES	CC(C)c1ccccc1O
InChIKey	CRBJBYGJVIBWIY-UHFFFAOYSA-N
PubChem CID	6943
ChEMBL	CHEMBL30018
ChEBI	CHEBI:38506
EC No.	201-852-8
DTXSID	DTXSID2044391
現地名	(1-メチルエチル)フェノール

化学・物理的性質

XLogP	2.9
極性表面積	20.2
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	1
重原子数	10
形式電荷	0
複雑度	98
LogP（分配係数）	2.88
密度	0.995 at 68 °F (USCG, 1999) - Less dense than waterwill float0.989-0.999
溶解度	slightly soluble in watermiscible (in ethanol)
引火点	220 °F (USCG, 1999)
沸点	417.2 °F at 760 mmHg (USCG, 1999)212.00 to 214.00 °C. @ 760.00 mm Hg213-214 °C200-230 °C
融点	62.6 °F (USCG, 1999)15 - 16 °C84 °C
屈折率	1.525-1.530
Physical Description	O-isopropyl phenol is a light-yellow liquid. Less dense than water and insoluble in water. Hence floats on water.Light yellow liquidmp = 17 deg C[CAMEO] Melting point = 12-16 deg C[Sigma-Aldrich MSDS]Colourless liquid, phenolic odour
Ionization Efficiency	Negative-0.6110.5Agilent XCTElectrospray ionizationammonia (10nM)
Kovats Retention Index	1175.4117812001183.311731198.91199.21200.211841203203.4121112089
Collision Cross Section	129.3 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID2044391]
EPAの化学物質情報	Isopropylphenol (25168-06-3)

安全性と法規制

GHS 分類	This chemical does not meet GHS hazard criteria for 0.3% (5 of 1618) of reports.DangerH302 (99.2%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (84.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]H314 (85.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1618 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 5 of 1618 reports by companies.There are 14 notifications provided by 1613 of 1618 reports by companies with hazard statement code(s).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.
規制情報	Chemical: Phenol, 2-(1-methylethyl)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 28-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21003Phenol, 2-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
その他の安全情報	Evaluation - Propyl and butyl phenols
輸送ラベル（DOT）	Corrosive
火災危険	Special Hazards of Combustion Products: Irritating vapors and toxic gases, such as carbon dioxide and carbon monoxide, may be formed when involved in fire. (USCG, 1999)
健康有害性	Exposure can cause irritation of eyes, nose and throat. (USCG, 1999)
有害性の概要	Causes sleep in intravenous lethal-dose studies of mice (LD50 = 100 mg/kg)[RTECS] A skin, eye, nose, and throat irritantMay cause second-degree skin burns after a few minutes contact