3-(Trifluoromethyl)phenol (HCID 7376)

名称と識別子

優先名称: 3-(Trifluoromethyl)phenol
IUPAC: 3-(trifluoromethyl)phenol
現地名: 3-ヒドロキシベンゾトリフルオリド
英語名: 3-Trifluoromethylphenol
分子式: C7H5F3O
分子量: 162.11

名称と別名

3-(Trifluoromethyl)phenol98-17-93-Trifluoromethylphenol3-Hydroxybenzotrifluoridem-HydroxybenzotrifluoridePhenol, 3-(trifluoromethyl)-NSC-9884R2R9N38UDYDTXSID7052658RefChem:496410DTXCID8031231202-645-5

名称をさらに表示

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α,α,α-トリフルオロメタクレゾール 3-(トリフルオロメチル)フェノール3-ヒドロキシ-α,α,α-トリフルオロトルエン3‐ヒドロキシベンゾトリフルオリドMETA-HYDROXYBENZOTRIFLUORIDETIMTEC-BB SBB0083293-HydroxybenzotrifL3-Trifluoromethylphe,,-Trifluoro-m-cresolTravoprost Impurity 37Trovoprost impurity 17

alpha,alpha,alpha-Trifluoro-m-cresolm-(Trifluoromethyl)phenola,a,a-trifluoro-m-cresol5-TRIFLUOROMETHYLPHENOLm-trifluoromethylphenolMFCD00002299m-Cresol, .alpha.,.alpha.,.alpha.-trifluoro-NSC 9884

データベース識別子

CAS: 98-17-9
PubChem CID: 7376
DTXSID: DTXSID7052658
ChEMBL: CHEMBL57877
ChEBI: CHEBI:195128
UNII: R2R9N38UDY
EC Number: 202-645-5
Nikkaji: J21.631C

物性

構造計算による物性

XLogP: 3
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: 4
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 132

実験および物理化学的性質

Ionization Efficiency · 6 件

Negative

2.71

10.5

Agilent 6495

Electrospray ionization

ammonia (10nM)

Collision Cross Section121.3 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7052658]

物理化学的性質

融点: 2 · −2-−1.8 °C(lit.)
沸点: 178 · 178-179 °C(lit.)
比重(密度): 1.333 g/mL · 1.333 g/mL at 25 °C(lit.)
蒸気圧: 0.56 mm · 0.56 mm Hg ( 40 °C)
屈折率: 20 · n20/D 1.458(lit.)
闪点: 165 °F · 165 °F
貯蔵温度: Inert atmosphere,Room Temperature
外見: 液体
酸解離定数(Pka): 8.68 · 8.68(at 25℃)
色: クリアイエロー
水溶解度: 不溶性
BRN: 2045663 · 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: 2.95 at · 2.95 at 25℃
CAS データベース: 98 · 98-17-9(CAS DataBase Reference)
NISTの化学物質情報: 3 · Phenol, 3-(trifluoromethyl)-(98-17-9)
EPAの化学物質情報: 3 · 3-(Trifluoromethyl)phenol (98-17-9)

化学的性質

化学的特性Clear colourless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 0.8% (1 of 124) of reports.

Danger

H301 (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 exposure; Respiratory 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.

危険有害性情報

Regulatory Information · 2 件

Chemical: Phenol, 3-(trifluoromethyl)-

Status: Active Update: 22-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/5566

Hazard Classes and CategoriesAcute Tox. 3 (31.5%)；Acute Tox. 4 (33.9%)；Acute Tox. 4 (37.9%)；Skin Corr. 1 (66.1%)；Skin Irrit. 2 (33.1%)；Eye Dam. 1 (29%)；Eye Irrit. 2 (31.5%)；STOT SE 3 (32.3%)；Aquatic Chronic 3 (62.1%)

法規制情報

Regulatory Information · 2 件

Chemical: Phenol, 3-(trifluoromethyl)-

Status: Active Update: 22-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/5566

安全データ

wgk: 3
tsca: TSCA listed
rtecs: GP3510000
hs_code: 29081990
risk_code: 37/38-41-34-24/25-36/37/38
消防法: 危-4-3-III
hazard_code: Xi,T
hazard_note: Irritant
safety_code: 26-39-45-36/37/39
hazard_class: 8
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationPhenol, 3-(trifluoromethyl)-: ACTIVE

上流・下流製品情報

下流製品

4-(トリフルオロメチル)サリチル酸 (+)-(3AR,4R,5R,6AS)-HEXAHYDRO-5-HYDROXY-4-[(1E,3R)-3-HYDROXY-4-(3-TRIFLUOROMETHYL)PHENOXY-1-BUTENYL]-2H-CYCLOPENTA[B]FURAN-2-ONE 2-ヒドロキシテレフタル酸 2-ブロモ-3-(トリフルオロメチル)フェノール Phenol, 4-(2-phenyldiazenyl)-3-(trifluoromethyl)-3-chloro-2-[3-(trifluoromethyl)phenoxy]pyridine

サプライヤー50 社

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3-ヒドロキシベンゾトリフルオリド

基本情報