4-(트리플루오로메틸)시클로헥산카르복실산

4-(Trifluoromethyl)cyclohexanecarboxylic acid

HCID 2779182

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1202578-27-5
표준 SMILES: O=C(O)C1CCC(C(F)(F)F)CC1
InChIKey: LMEAZIIFLVDISW-UHFFFAOYSA-N
분자식: C8H11F3O2
평균 분자량: 196.17 g/mol
단동위원소 질량: 196.07111408

이름 및 식별자

우선 이름: 4-(Trifluoromethyl)cyclohexanecarboxylic acid
IUPAC: 4-(trifluoromethyl)cyclohexane-1-carboxylic acid
현지명: 4-(트리플루오로메틸)시클로헥산카르복실산
영어명: 4-(Trifluoromethyl)cyclohexanecarboxylic acid
분자식: C8H11F3O2
분자량: 196.17

이름 및 동의어

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

이름 더 보기

4-(트리플루오로메틸)시클로헥산카르복실산1-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-

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 192

물리화학적 성질

녹는점: 71 · 71-75 °C(lit.)
끓는 점: 230 · 230-231°C
밀도: 1.292 · 1.292±0.06 g/cm3(Predicted)
저장 조건: Store at Room Tem.
산도 계수 (pKa): 4.6 · 4.60±0.10(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
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

안전 및 규제

GHS 분류

GHS Classification · 6건

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.

유해성 정보

Hazard Classes and Categories · 4건

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%)

안전 데이터

wgk: 3
ridadr: UN3261
HS 번호: 2916200090
risk_code: 20/21/22-36/38
hazard_code: Xn,C
safety_code: 26-36/37-7/9
위험 등급: CORROSIVE
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids