RACEMIC CIS-2-フルオロシクロプロパンカルボン酸

cis-2-Fluorocyclopropanecarboxylic acid

HCID 9793716

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 105919-34-4
標準SMILES: O=C(O)[C@@H]1C[C@@H]1F
InChIKey: HZQKMZGKYVDMCT-GBXIJSLDSA-N
分子式: C4H5FO2
平均分子量: 104.08 g/mol
単同位体質量: 104.02735756

名称と識別子

優先名称: cis-2-Fluorocyclopropanecarboxylic acid
IUPAC: cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid
現地名: RACEMIC CIS-2-フルオロシクロプロパンカルボン酸
英語名: (1S,2S)-2-fluorocyclopropanecarboxylic acid
分子式: C4H5FO2
分子量: 104.08

名称と別名

105919-34-4cis-2-fluorocyclopropanecarboxylic acidRefChem:394025852-129-4(1S,2S)-2-fluorocyclopropanecarboxylic acid127199-14-8(1s,2s)-2-fluorocyclopropane-1-carboxylic acidCyclopropanecarboxylic acid, 2-fluoro-, (1S,2S)-MFCD19237459cis-2-Fluoro-cyclopropanecarboxylic acidcis-2-Fluorocyclopropane-1-carboxylic acidSitafloxacin Impurity 28

名称をさらに表示

RACEMIC CIS-2-フルオロシクロプロパンカルボン酸-rel-2-Fluorocyclopropanecarboxylic acidCyclopropanecarboxylic acid, 2-fluoro-, cis-cis-2-Fluorocyclopropanecarboxylic acid, 99.7%rel-(1R,2R)-2-Fluorocyclopropanecarboxylic acid(1S,2S)-rel-2-Fluorocyclopropanecarboxylic acid(1S,2S)-cis-2-Fluorocyclopropanecarboxylic acidCyclopropanecarboxylic acid, 2-fluoro-, (1S-cis)-

(cis)-2-fluorocyclopropanecarboxylic acid(1S,2S)-2-fluorocyclopropanecarboxylicacidSCHEMBL1463730HZQKMZGKYVDMCT-GBXIJSLDSA-NDTXSID901262266CFA19914CS1221AKOS006294678

データベース識別子

CAS: 105919-34-4、127199-14-8
PubChem CID: 9793716
DTXSID: DTXSID901262266
EC Number: 813-065-2、852-129-4
Nikkaji: J790.393F

物性

構造計算による物性

XLogP: 0.3
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: 3
回転可能結合数: 1
重原子数: 7
形式電荷: 0
複雑度: 102

物理化学的性質

融点: 71 · 71-72 °C
沸点: 202.3 · 202.3±33.0 °C(Predicted)
比重(密度): 1.35 · 1.35±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 3.78 · 3.78±0.20(Predicted)
外見: solid
色: White
InChI: InChI=1/C4H5FO2/c5-3-1-2(3)4(6)7/h2-3H,1H2,(H,6,7)/t2-,3+/s3
InChIKey: HZQKMZGKYVDMCT-SAIMQKSHNA-N
SMILES: [C@H]1(C(O)=O)C[C@H]1F |&1:0,5,r|

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (75%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (25%): 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]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 2 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.

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.