3-ヒドロキシベンゾトリフルオリド

3-ヒドロキシベンゾトリフルオリド · α,α,α-トリフルオロ-m-クレゾール · 3-トリフルオロメチルフェノール · 3-(トリフルオロメチル)フェノール · m-ヒドロキシベンゾトリフルオリド · m-(トリフルオロメチル)フェノール · 3-トリフルオロメチルフェノル · 3トリフルオロメチルフェノ-ル

https://huagongshe.com/ja/chemical/7376

識別子と物理属性

CAS No.	98-17-9
分子式	C7H5F3O
平均分子量	162.11 g/mol
単同位体質量	162.02924926 g/mol
SMILES	Oc1cccc(C(F)(F)F)c1
InChIKey	UGEJOEBBMPOJMT-UHFFFAOYSA-N
PubChem CID	7376
ChEMBL	CHEMBL57877
ChEBI	CHEBI:195128
EC No.	202-645-5
DTXSID	DTXSID7052658
現地名	3-ヒドロキシベンゾトリフルオリド

化学・物理的性質

XLogP	3
極性表面積	20.2
水素結合供与体数	1
水素結合受容体数	4
回転可能結合数	0
重原子数	11
形式電荷	0
複雑度	132
Ionization Efficiency	Negative2.7110.5Agilent 6495Electrospray ionizationammonia (10nM)
Collision Cross Section	121.3 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID7052658]
融点	−2-−1.8 °C(lit.)
沸点	178-179 °C(lit.)
密度	1.333 g/mL at 25 °C(lit.)
蒸気圧	0.56 mm Hg ( 40 °C)
屈折率	n20/D 1.458(lit.)
引火点	165 °F
貯蔵条件	Inert atmosphere,Room Temperature
外観・状態	液体
pKa（酸解離定数）	8.68(at 25℃)
色	クリアイエロー
溶解度	不溶性
BRN	2045663
InChI	1S/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H
InChIKey	UGEJOEBBMPOJMT-UHFFFAOYSA-N
SMILES	Oc1cccc(c1)C(F)(F)F
LogP（分配係数）	2.95 at 25℃
CAS データベース	98-17-9(CAS DataBase Reference)
NISTの化学物質情報	Phenol, 3-(trifluoromethyl)-(98-17-9)
EPAの化学物質情報	3-(Trifluoromethyl)phenol (98-17-9)

化学的特性

Clear colourless to light yellow liquid

安全性と法規制

GHS 分類	This chemical does not meet GHS hazard criteria for 0.8% (1 of 124) of reports.DangerH301 (31.5%): Toxic if swallowed [Danger Acute toxicity, oral]H302 (33.9%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (37.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]H314 (66.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H315 (33.1%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (29%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H319 (31.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (32.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H412 (62.1%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, 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 124 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 1 of 124 reports by companies.There are 14 notifications provided by 123 of 124 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, 3-(trifluoromethyl)-Status: Active Update: 22-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/5566
Hazard Classes and Categories	Acute Tox. 3 (31.5%)Acute Tox. 4 (33.9%)Acute Tox. 4 (37.9%)Skin Corr. 1 (66.1%)