3,5-BIS(트리플루오로메틸)신남산

3,5-Bis(trifluoromethyl)hydrocinnamic acid

HCID 1268098

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 181772-16-7
표준 SMILES: O=C(O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LISLXJGPJUAEHU-UHFFFAOYSA-N
분자식: C11H8F6O2
평균 분자량: 286.17 g/mol
단동위원소 질량: 286.04284847

이름 및 식별자

우선 이름: 3,5-Bis(trifluoromethyl)hydrocinnamic acid
IUPAC: 3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid
현지명: 3,5-BIS(트리플루오로메틸)신남산
영어명: 3,5-Bis(trifluoromethyl)hydrocinnamic acid
분자식: C11H8F6O2
분자량: 286.17

이름 및 동의어

181772-16-73,5-Bis(trifluoromethyl)hydrocinnamic acidDTXSID90361455RefChem:271504DTXCID50312504623-669-63-[3,5-bis(trifluoromethyl)phenyl]propanoic Acid3-(3,5-bis(trifluoromethyl)phenyl)propanoic acidMFCD006740333,5-Bis(trifluoromethyl)benzenepropanoic acidBenzenepropanoic acid, 3,5-bis(trifluoromethyl)-STR04952

이름 더 보기

3,5-BIS(트리플루오로메틸)신남산3,5-Bis(trifluoromethyl)phenylpropanoic acid3-(3,5-Ditrifluoromethylphenyl)propionic acid3,5-Bis(trifluoromethyl)hydrocinnamic acid 97%

3,5-bis-trifluoromethyl-hydrocinnamic acidCS-0314218A50651BRD-K47134698-001-01-23-[3,5-Bis(trifluoromethyl)phenyl]propionic acidA812635SCHEMBL10157953-(3,5-bis(trifluoromethyl)pheny

데이터베이스 식별자

CAS: 181772-16-7
PubChem CID: 1268098
DTXSID: DTXSID90361455
EC Number: 623-669-6

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 8
회전 가능 결합 수: 3
무거운 원자 수: 19
형식 전하: 0
복잡도: 300

물리화학적 성질

녹는점: 68 · 68-73 °C(lit.)
끓는 점: 247 ℃ · 247℃
밀도: 1.427 · 1.427
인화점: 103 ℃ · 103℃
산도 계수 (pKa): 4.45 · 4.45±0.10(Predicted)
물리적 상태: solid
InChI: 1S/C11H8F6O2/c12-10(13,14)7-3-6(1-2-9(18)19)4-8(5-7)11(15,16)17/h3-5H,1-2H2,(H,18,19)
InChIKey: LISLXJGPJUAEHU-UHFFFAOYSA-N
SMILES: OC(=O)CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 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.