3-Trifluoromethylcinnamic acid

HCID 85527CAS 779-89-5

기본 정보

표준 SMILES: O=C(O)C=Cc1cccc(C(F)(F)F)c1
InChIKey: KSBWHDDGWSYETA-UHFFFAOYSA-N
분자식: C10H7F3O2
평균 분자량: 216.16 g/mol
단동위원소 질량: 216.03981395

이름 및 식별자

우선 이름: 3-Trifluoromethylcinnamic acid
IUPAC: 3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
영어명: 3-(Trifluoromethyl)cinnamic acid
분자식: C10H7F3O2
분자량: 216.16

이름 및 동의어

MFCD000043933-(Trifluoromethyl)cinnamic acid, predominantly trans3-Trifluoromethylcinnamic acid3-(3-Trifluoromethylphenyl)acrylic acid3-(3-Trifluoromethylphenyl)-2-propenoic Acid; 3-(3-Trifluoromethylphenyl)acrylic Acid; m-(Trifluoromethyl)cinnamic AcidTrifluoromethyl)cinnamic acidSCHEMBL802083-trifluoromethyl cinnamic acid3-trifluoromethyl-cinnamic acidSCHEMBL1510140SCHEMBL15102573-(trifluoromethyl) cinnamic acid

이름 더 보기

(E)-3-(3-(Trifluoromethyl)phenyl)acrylic acid3-[3-(TRIFLUOROMETHYL)PHENYL]PROP-2-ENOIC ACIDMTF-CNACinacalcet-27TIMTEC-BB SBB000553RARECHEM BK HW 0018CINMIC ACID IMPURITYCinacalcet Impurity 403-[3-(Trifluoromethyl)Phenym-(Trifluoromethyl)Cinnamic

AKOS017278366SB38733SY0143003-(3-trifluoromethyl-phenyl)-acrylic acidDB-0217763-[3-(Trifluoromethyl)phenyl]-2-propenoicaci2-Propenoic acid, 3-[3-(trifluoromethyl)phenyl]-; Cinnamic acid, m-(trifluoromethyl)- (7CI,8CI); 3-(3-Trifluoromethylphenyl)acrylic acid; 3-(Trifluoromethyl)cinnamic acid; 3-[3-(Trifluoromethyl)phenyl]-2-propenoic acid; m-(Trifluoromethyl)cinnamic acid

데이터베이스 식별자

CAS: 779-89-5
PubChem CID: 85527
DTXSID: DTXSID8061135

물성

구조 계산 물성

XLogP: 3
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 258

물리화학적 성질

녹는점: 135 · 135-137 °C(lit.)
끓는 점: 224 °C · 224°C (rough estimate)
밀도: 1.3275 · 1.3275 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 4.25 · 4.25±0.10(Predicted)
색상: 흰색에서 황백색까지
BRN: 1963372 · 1963372
InChI: InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)
InChIKey: KSBWHDDGWSYETA-UHFFFAOYSA-N
SMILES: C(O)(=O)C=CC1=CC=CC(C(F)(F)F)=C1
EPA: 3 · 3-[3-(Trifluoromethyl)phenyl]acrylic acid (779-89-5)

화학적 성질

White Solid

안전 및 규제

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29163990
risk_code: 36/37/38-37/38
hazard_code: Xi
safety_code: 26-37/39-37
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Had sedative hypnotic activity in mice, showing potent inhibition of spontaneous motility.

용도3-(Trifluoromethyl)cinnamic acid is used in the synthesis of cinacalcet. Cinacalcet is a drug for the control and treatment of secondary hyperparathyroidism (in the dialysis population), primary hyperparathyroidism where the patient may not be a candidate for surgical treatment, and for the treatment of calciphylaxis in patients with end-stage renal disease or in patients on dialysis.