CAS 112897-97-9 trans-3,4-Difluorocinnamic acid (HCID 2733300)

이름 및 식별자

우선 이름: trans-3,4-Difluorocinnamic acid
IUPAC: (E)-3-(3,4-difluorophenyl)prop-2-enoic acid
영어명: trans-3,4-Difluorocinnamic acid
분자식: C9H6F2O2
분자량: 184.14

이름 및 동의어

trans-3,4-Difluorocinnamic acid112897-97-9DTXSID701347531RefChem:898774DTXCID201776268623-374-23,4-Difluorocinnamic acid(E)-3-(3,4-difluorophenyl)acrylic acid(E)-3-(3,4-difluorophenyl)prop-2-enoic acidMFCD00010320(2E)-3-(3,4-difluorophenyl)prop-2-enoic acid3-(3,4-Difluorophenyl)acrylic acid

이름 더 보기

AKOS 92715RARECHEM BK HW 0122TIMTEC-BB SBB006677Sp-8-Br-cAMPS sodiumPhenylbutazone Impurity 35rans-3,4-Difluorocinnamicacitrans-3,4-DifluorocinnamicAcid>trans-3,4-Difluorociamic acid,95%

3-(3,4-Difluoro-phenyl)acrylic acidAKOS025310637CS-W017014D4161(E)-3-(3,4-difiuorophenyl)-2-propenoic acid(E)-3-(3,4-difluorophenyl)-2-propenoic acidEN300-188769EN300-833110

데이터베이스 식별자

CAS: 112897-97-9
PubChem CID: 2733300
DTXSID: DTXSID701347531
ChEMBL: CHEMBL3397061
EC Number: 623-374-2
Nikkaji: J3.760.227B、J911.584F

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 216

물리화학적 성질

녹는점: 194 · 194-196 °C(lit.)
끓는 점: 281.3 · 281.3±25.0 °C(Predicted)
밀도: 1.3056 · 1.3056 (estimate)
저장 조건: 2 · 2-8°C
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 4.27 · 4.27±0.10(Predicted)
색상: 흰색에서 거의 흰색
BRN: 7370322 · 7370322
InChI: 1S/C9H6F2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKey: HXBOHZQZTWAEHJ-DUXPYHPUSA-N
SMILES: [H]\C(=C(\[H])c1ccc(F)c(F)c1)C(O)=O

화학적 성질

white to light yellow crystal powder

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 (97.9%): 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 47 reports by companies from 7 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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

안전 데이터

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

화학 및 산업

응용 분야 · 1건

용도trans-3,4-Difluorocinnamic Acid is a starting material in the preparation of Ticagrelor (T437700), which is the first reversible oral P2Y12 receptor antagonist, provides faster, greater, and more consistent ADP-receptor inhibition than Clopidogrel.

상·하류 제품 정보

상류 원료

하류 제품

(1R,2R)-2-(3,4-디플루오로페닐)시클로프로판카르복실산 (E)-메틸3-(3,4-디플루오로페닐)아크릴레이트 Benzene, 1,2-difluoro-4-[(1E)-2-isocyanatoethenyl]-

공급사100 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]

화합물 노트

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trans-3,4-Difluorocinnamic acid

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