4-(トリフルオロメチル)シクロヘキサンカルボン酸 (cis-, trans-混合物)

4-(Trifluoromethyl)cyclohexanecarboxylic acid

HCID 2779182

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1202578-27-5
標準SMILES: O=C(O)C1CCC(C(F)(F)F)CC1
InChIKey: LMEAZIIFLVDISW-UHFFFAOYSA-N
分子式: C8H11F3O2
平均分子量: 196.17 g/mol
単同位体質量: 196.07111408

名称と識別子

優先名称: 4-(Trifluoromethyl)cyclohexanecarboxylic acid
IUPAC: 4-(trifluoromethyl)cyclohexane-1-carboxylic acid
現地名: 4-(トリフルオロメチル)シクロヘキサンカルボン酸 (cis-, trans-混合物)
英語名: 4-(Trifluoromethyl)cyclohexanecarboxylic acid
分子式: C8H11F3O2
分子量: 196.17

名称と別名

4-(Trifluoromethyl)cyclohexanecarboxylic Acid133261-33-395233-30-0cis-4-(Trifluoromethyl)cyclohexanecarboxylic Acid1202578-27-54-(trifluoromethyl)cyclohexane-1-carboxylic Acid(1r,4r)-4-(trifluoromethyl)cyclohexane-1-carboxylic acidDTXSID501254376RefChem:517153DTXCID601685140626-768-2662-970-7

名称をさらに表示

4-(トリフルオロメチル)シクロヘキサンカルボン酸 (cis-, trans-混合物)4-(トリフルオロメチル)シクロヘキサンカルボン酸4-(トリフルオロメチル)シクロヘキサンカルボン酸, CIS体およびTRANS体混合物4-(トリフルオロメチル)シクロヘキサン-1-カルボン酸1-Carboxy-4-(trifluoromethyl)cyclohexane4-(TRIFLUOROMETHYL)CYCLOHEXANECARBOXYLI&4-(Trifluoromethyl)cyclohexanecarboxylicaci4-(Trifluoromethyl)cyclohexan-1-carboxylic acid4-(trifluoromethyl)-1-cyclohexanecarboxylic acidCyclohexanecarboxylic acid, 4-(trifluoromethyl)-4-Trifluoromethylcyclohexanecarboxylic acid cis/trans4-(trifluoromethyl)cyclohexanecarboxylic acid - [T88056]

805-904-6932-589-3trans-4-(Trifluoromethyl)cyclohexanecarboxylic Acidtrans-4-(Trifluoromethyl)cyclohexane-carboxylic acid(1R,4R)-4-(Trifluoromethyl)cyclohexanecarboxylic acidMFCD09037363trans-4-(Trifluoromethyl)cyclohexane-carboxylicacidCyclohexanecarboxylic acid, 4-(trifluoromethyl)-, trans-

データベース識別子

CAS: 1202578-27-5、133261-33-3、95233-30-0
PubChem CID: 2779182
DTXSID: DTXSID501254376
EC Number: 626-768-2、662-970-7、805-904-6、932-589-3
Nikkaji: J2.650.062A、J2.650.912B、J2.650.917C

物性

構造計算による物性

XLogP: 2.3
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 192

物理化学的性質

融点: 71 · 71-75 °C(lit.)
沸点: 230 · 230-231°C
比重(密度): 1.292 · 1.292±0.06 g/cm3(Predicted)
貯蔵温度: Store at Room Tem.
酸解離定数(Pka): 4.6 · 4.60±0.10(Predicted)
外見: powder to crystal
色: White to Almost white
InChI: InChI=1S/C8H11F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h5-6H,1-4H2,(H,12,13)
InChIKey: LMEAZIIFLVDISW-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CCC(C(F)(F)F)CC1
CAS データベース: 95233 · 95233-30-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (89.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (89.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (10.9%): 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, P317, 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 46 reports by companies from 5 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

Hazard Classes and Categories · 4 件

Acute Tox. 4 (89.1%)；Acute Tox. 4 (89.1%)；Skin Irrit. 2 (97.8%)；Eye Irrit. 2 (97.8%)；Acute Tox. 4 (89.1%)；STOT SE 3 (10.9%)

Acute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)

Acute Tox. 4 (97.6%)；Acute Tox. 4 (97.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (97.6%)；STOT SE 3 (97.6%)

Acute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)

安全データ

wgk: 3
ridadr: UN3261
hs_code: 2916200090
risk_code: 20/21/22-36/38
hazard_code: Xn,C
safety_code: 26-36/37-7/9
hazard_class: CORROSIVE
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
ストレージクラス: 11 - Combustible Solids