4-Fluoro-3-(trifluoromethyl)phenylacetic acid

HCID 2737593

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 220227-47-4
표준 SMILES: O=C(O)Cc1ccc(F)c(C(F)(F)F)c1
InChIKey: MGQPQAYFSXCYPW-UHFFFAOYSA-N
분자식: C9H6F4O2
평균 분자량: 222.14 g/mol
단동위원소 질량: 222.03039208

이름 및 식별자

우선 이름: 4-Fluoro-3-(trifluoromethyl)phenylacetic acid
IUPAC: 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetic acid
영어명: 4-FLUORO-3-(TRIFLUOROMETHYL)PHENYLACETIC ACID
분자식: C9H6F4O2
분자량: 222.14

이름 및 동의어

4-Fluoro-3-(trifluoromethyl)phenylacetic acid220227-47-4DTXSID70372165RefChem:523191DTXCID30323198623-832-12-[4-fluoro-3-(trifluoromethyl)phenyl]acetic AcidMFCD000611904-Fluoro-3-(trifluoromethyl)phenylaceticacid4-fluoro-3-trifluoromethylphenylacetic acid[4-fluoro-3-(trifluoromethyl)phenyl]acetic acidAKOS005258532

이름 더 보기

RARECHEM AL BO 05054-FLUORO-3-(TRIFLUOROMETHYL)PHENYLACETI&5-(Carboxymethyl)-2-fluorobenzotrifluoride4-Fluoro-3-(trifluoromethyl)benzeneacetic acid

PS-7829SY062429EN300-11377352-(4-fluoro-3-(trifluoromethyl)phenyl)acetic acid4-Fluoro-3-(trifluoromethyl)phenylacetic acid, 97%(4-fluoro-3-trifluorometBenzeneacetic acid, 4-fluoro-3-(trifluoromethyl)-SCHEMBL308545

데이터베이스 식별자

CAS: 220227-47-4
PubChem CID: 2737593
DTXSID: DTXSID70372165
EC Number: 623-832-1

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 239

물리화학적 성질

녹는점: 51 · 51-55 °C(lit.)
끓는 점: 263.1 · 263.1±35.0 °C(Predicted)
밀도: 1.436 · 1.436±0.06 g/cm3(Predicted)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 크리스탈
산도 계수 (pKa): 4.11 · 4.11±0.10(Predicted)
색상: 회백색
InChI: 1S/C9H6F4O2/c10-7-2-1-5(4-8(14)15)3-6(7)9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKey: MGQPQAYFSXCYPW-UHFFFAOYSA-N
SMILES: OC(=O)Cc1ccc(F)c(c1)C(F)(F)F

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]；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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 41 reports by companies from 4 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.