Butanoic acid, 4-bromo-2,2-dimethyl-, methyl ester

HCID 14928877

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基本情報

CAS: 4833-99-2
標準SMILES: COC(=O)C(C)(C)CCBr
InChIKey: LSEMRAPWMAYTFA-UHFFFAOYSA-N
分子式: C7H13BrO2
平均分子量: 209.08 g/mol
単同位体質量: 208.00989

名称と識別子

優先名称: Butanoic acid, 4-bromo-2,2-dimethyl-, methyl ester
IUPAC: methyl 4-bromo-2,2-dimethylbutanoate
英語名: Methyl 4-bromo-2,2-dimethylbutanoate
分子式: C7H13BrO2
分子量: 209.08

名称と別名

Methyl 4-bromo-2,2-dimethylbutanoate4833-99-2Butanoic acid, 4-bromo-2,2-dimethyl-, methyl esterDTXSID101228785RefChem:571549DTXCID001660021823-093-7Methyl 4-bromo-2,2-dimethyl-butanoateMFCD204839894-Bromo-2,2-dimethyl-butyric acid methyl esterSCHEMBL1661232LSEMRAPWMAYTFA-UHFFFAOYSA-N

名称をさらに表示

methyl 4-bromo-2,2dimethylbutyratemethyl 4-bromo-2,2-dimethylbutyrateMethyl4-bromo-2,2-dimethylbutanoateAKOS017343508AT23329FM176921SY139078DB-125250

データベース識別子

CAS: 4833-99-2
PubChem CID: 14928877
DTXSID: DTXSID101228785
EC Number: 823-093-7

物性

構造計算による物性

XLogP: 2.1
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 10
形式電荷: 0
複雑度: 121

物理化学的性質

沸点: 79 · 79-81 °C(Press: 9 Torr)
比重(密度): 1.3 · 1.300±0.06 g/cm3(Predicted)
貯蔵温度: Store at room temperature

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): 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]

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

Aggregated GHS information provided per 2 reports by companies from 1 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.