Ethyl 4,4,4-trifluoro-3-hydroxybutanoate

HCID 136210

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 372-30-5
표준 SMILES: CCOC(=O)CC(O)C(F)(F)F
InChIKey: ZWEDFBKLJILTMC-UHFFFAOYSA-N
분자식: C6H9F3O3
평균 분자량: 186.13 g/mol
단동위원소 질량: 186.05037863

이름 및 식별자

우선 이름: Ethyl 4,4,4-trifluoro-3-hydroxybutanoate
IUPAC: ethyl 4,4,4-trifluoro-3-hydroxybutanoate
영어명: Ethyl 3-hydroxy-4,4,4-trifluorobutyrate
분자식: C6H9F3O3
분자량: 186.13

이름 및 동의어

372-30-5ethyl 4,4,4-trifluoro-3-hydroxybutanoateDTXSID70958382ethyl 3FHBRefChem:595095DTXCID00894507609-363-5Ethyl 3-hydroxy-4,4,4-trifluorobutyrateEthyl 4,4,4-Trifluoro-3-hydroxybutyrateMFCD00040842ethyl 3-hydroxy-4,4,4-trifluorobutanoate4,4,4-Trifluoro-3-hydroxybutyric Acid Ethyl Ester

이름 더 보기

TIMTEC-BB SBB001552Ethyl3-hydroxy-4,4,4Ethyl3-hydroxy-4,4,4-trifluorobutyrate97%2-ethyl-4,4,4-trifluoro-3-hydroxybutanoateEthyl 3-hydroxy-4,4,4-trifluorobutyrate 97%(R)-Ethyl-4,4,4-Trifluoro-3-hydroxybutyrate

Butanoic acid, 4,4,4-trifluoro-3-hydroxy-, ethyl esterethyl 4,4,4-trifluoro-3-hydroxy-butanoateSCHEMBL1959393-Hydroxy-4,4,4-trifluorobutanoic acid ethyl esterCS-B1752SBB001552AKOS005206879AB01831

데이터베이스 식별자

CAS: 372-30-5
PubChem CID: 136210
DTXSID: DTXSID70958382
EC Number: 609-363-5
Nikkaji: J308.983E

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 4
무거운 원자 수: 12
형식 전하: 0
복잡도: 155

물리화학적 성질

녹는점: 23 °C · 23°C
끓는 점: 90 °C · 90 °C
밀도: 1.259 g/cm3 · 1.259 g/cm3(Temp: 25 °C)
굴절률: 1.374 · 1.374
인화점: 90 · 90-91°C/50mm
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 11.68 · 11.68±0.20(Predicted)
물리적 상태: powder to lump
색상: 흰색에서 거의 흰색
BRN: 1708105 · 1708105
InChI: InChI=1S/C6H9F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h4,10H,2-3H2,1H3
InChIKey: ZWEDFBKLJILTMC-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CC(O)C(F)(F)F

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H225 (16.7%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H227 (16.7%): Combustible liquid [Warning Flammable liquids]；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]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 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.