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

基本情報

CAS: 112897-97-9
標準SMILES: O=C(O)/C=C/c1ccc(F)c(F)c1
InChIKey: HXBOHZQZTWAEHJ-DUXPYHPUSA-N
分子式: C9H6F2O2
平均分子量: 184.14 g/mol
単同位体質量: 184.03358575

名称と識別子

優先名称: trans-3,4-Difluorocinnamic acid
IUPAC: (E)-3-(3,4-difluorophenyl)prop-2-enoic acid
現地名: trans-3,4-ジフルオロけい皮酸
英語名: trans-3,4-Difluorocinnamic acid
分子式: C9H6F2O2
分子量: 184.14

名称と別名

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

名称をさらに表示

TRANS-3,4-ジフルオロけい皮酸trans-3-(3,4-ジフルオロフェニル)アクリル酸TRANS-3,4-ジフルオロ桂皮酸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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.1
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 216

物理化学的性質

融点: 194 · 194-196 °C(lit.)
沸点: 281.3 · 281.3±25.0 °C(Predicted)
比重(密度): 1.3056 · 1.3056 (estimate)
貯蔵温度: 2 · 2-8°C
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 4.27 · 4.27±0.10(Predicted)
色: White to Almost white
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
CAS データベース: 112897 · 112897-97-9(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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

安全データ

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用trans-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.