ethyl (3S)-3-hydroxy-4-iodobutanoate

HCID 13778740

ノート反応

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基本情報

CAS: 112100-39-7
標準SMILES: CCOC(=O)C[C@H](O)CI
InChIKey: SMWBHOKQXGBYJN-YFKPBYRVSA-N
分子式: C6H11IO3
平均分子量: 258.05 g/mol
単同位体質量: 257.97529

名称と識別子

優先名称: ethyl (3S)-3-hydroxy-4-iodobutanoate
IUPAC: ethyl (3S)-3-hydroxy-4-iodobutanoate
英語名: BUTANOIC ACID, 3-HYDROXY-4-IODO-, ETHYL ESTER, (S)
分子式: C6H11IO3
分子量: 258.05

名称と別名

112100-39-7ethyl (3S)-3-hydroxy-4-iodobutanoateRefChem:593107101-132-2(S)-Ethyl 3-hydroxy-4-iodobutanoateBUTANOIC ACID, 3-HYDROXY-4-IODO-, ETHYL ESTER, (S)MFCD00672874Ethyl (S)-3-hydroxy-4-iodobutanoate(S)-3-hydroxy-4-iodobutanoic acid ethyl esterSCHEMBL2168521SMWBHOKQXGBYJN-YFKPBYRVSA-NEthyl 3(S)-hydroxy-4-iodobutyrate

名称をさらに表示

ETHYL S(-)-4-IODO-3-HYDROXYBUTYRATEETHYL (S)-4-IODO-3-HYDROXYBUTANOATEButanoic acid,3-hydroxy-4-iodo-, ethyl ester, (3S)-

ethyl (S)-4-iodo-3-hydroxybutyrateAKOS024463439ethyl (S) -4-iodo-3-hydroxybutyrateSY466261EN300-7409753

データベース識別子

CAS: 112100-39-7
PubChem CID: 13778740
EC Number: 101-132-2
Nikkaji: J1.624.492I

物性

構造計算による物性

XLogP: 0.9
極性表面積: 46.5 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: 5
重原子数: 10
形式電荷: 0
複雑度: 105

物理化学的性質

沸点: 294.7 · 294.7±25.0 °C(Predicted)
比重(密度): 1.746 · 1.746±0.06 g/cm3(Predicted)
酸解離定数(Pka): 13.23 · 13.23±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.