CAS 127852-28-2 (alphaR)-alpha-Methyl-3,5-bis(trifluoromethyl)benzenemethanol (HCID 2779031)

기본 정보

CAS: 127852-28-2
표준 SMILES: C[C@@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MMSCIQKQJVBPIR-RXMQYKEDSA-N
분자식: C10H8F6O
평균 분자량: 258.16 g/mol
단동위원소 질량: 258.04793385

이름 및 식별자

우선 이름: (alphaR)-alpha-Methyl-3,5-bis(trifluoromethyl)benzenemethanol
IUPAC: (1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethanol
영어명: (R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethanol
분자식: C10H8F6O
분자량: 258.16

이름 및 동의어

(alphaR)-alpha-Methyl-3,5-bis(trifluoromethyl)benzenemethanolRefChem:405717127852-28-2(R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethanol(r)-1-(3,5-bis(trifluoromethyl)phenyl)ethanol(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethanolMFCD03093010(r)-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-ol(R)-1-(3,5-Bis-trifluoromethyl-phenyl)-ethanolC10H8F6OAprepitant Impurity 37(r)-1-(3,5-bis(trifluoromethyl)phenyl)ethan-1-ol

이름 더 보기

C1oHgF6OR-MBT-PEL(R)-1-[3,5-Bis(trifLAprepitant Impurity 49Phenol,5-iodo-4-methyl-Fosaprepitant Impurity 25Rolapitant Intermediate 3Thiazole,2-bromo-9-methyl-(R)-1-[3,5- Bis(trifluoromethyl)phenyl]et

(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethan-1-olBenzenemethanol, alpha-methyl-3,5-bis(trifluoromethyl)-, (alphaR)-DTXSID8038124326EP435WQ9CS-D0702AKOS005063416(r)-[3,5-bis(trifluoromethyl)phenyl] ethanol(R)-1-[3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHANOL

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 7
회전 가능 결합 수: 1
무거운 원자 수: 17
형식 전하: 0
복잡도: 237

물리화학적 성질

녹는점: 53 · 53-58℃
끓는 점: 175.8 · 175.8±35.0 °C(Predicted)
밀도: 1.376 · 1.376±0.06 g/cm3(Predicted)
저장 조건: -20 °C · -20°C Freezer
용해도: 아세토니트릴(약간 용해됨), 클로로포름(약간 용해됨)
산도 계수 (pKa): 13.99 · 13.99±0.20(Predicted)
물리적 상태: 가루
색상: 하얀색
InChI: InChI=1/C10H8F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-5,17H,1H3/t5-/s3
InChIKey: MMSCIQKQJVBPIR-RXMQYKEDSA-N
SMILES: C(C1C=C([C@H](O)C)C=C(C(F)(F)F)C=1)(F)(F)F |&1:4,r|

화학적 성질

White fine crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (95.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory.；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 CategoriesAcute Tox. 4 (95.5%)

안전 데이터

wgk: 3
HS 번호: 29062990
risk_code: 36/37/38-52/53-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39-61
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

일반 설명(R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethanol is a key intermediate for the synthesis of aprepitant, a potent human neurokinin-1 (NK-1) receptor.