4-(ブロモメチル)安息香酸エチル

Ethyl 4-(bromomethyl)benzoate

HCID 954261CAS 26496-94-6

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)c1ccc(CBr)cc1
InChIKey: TWQLMAJROCNXEA-UHFFFAOYSA-N
分子式: C10H11BrO2
平均分子量: 243.1 g/mol
単同位体質量: 241.99424

名称と識別子

優先名称: Ethyl 4-(bromomethyl)benzoate
IUPAC: ethyl 4-(bromomethyl)benzoate
現地名: 4-(ブロモメチル)安息香酸エチル
英語名: Ethyl 4-(bromomethyl)benzoate
分子式: C10H11BrO2
分子量: 243.1

名称と別名

Ethyl 4-(bromomethyl)benzoate26496-94-6Ethyl 4-bromomethylbenzoateDTXSID00359262RefChem:595243DTXCID80310316607-949-54-(Bromomethyl)benzoic acid ethyl esterBenzoic acid, 4-(bromomethyl)-, ethyl esterMFCD037913074-Ethoxycarbonylbenzyl bromideEthyl (4-Bromomethyl)benzoate

名称をさらに表示

4-(ブロモメチル)安息香酸エチル4-(ブロモメチル)安息香酸エチル, 96%4-(methyl bromide) ethyl benzoateETHYL (4-BROMOMETHYL) BENZOATE (SB290160007)4-(Bromomethyl)benzoic acid ethyl ester~4-Ethoxycarbonylbenzyl bromide4-(Ethoxycarbonyl)benzyl bromide, alpha-Bromo-4-(ethoxycarbonyl)toluene

4-Bromomethyl-benzoic acid ethyl esterEthyl4-(bromomethyl)benzoate4-Carboethoxy-benzylbromide4-Carboethoxybenzyl bromideethyl 4-bromomethyl-benzoateethyl p-(bromomethyl)benzoateethyl-4-(bromomethyl)benzoateSCHEMBL245250

データベース識別子

CAS: 26496-94-6
PubChem CID: 954261
DTXSID: DTXSID00359262
EC Number: 607-949-5
Nikkaji: J558.646A

物性

構造計算による物性

XLogP: 3.2
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: 13
形式電荷: 0
複雑度: 162

物理化学的性質

融点: 40 °C · 40°C
沸点: 145 °C · 145°C 5mm
比重(密度): 1.402 · 1.402±0.06 g/cm3(Predicted)
屈折率: 1.5494 · 1.5494
闪点: 145 °C/5mm · 145°C/5mm
貯蔵温度: 2 · 2-8°C
外見: fused solid
色: White
BRN: 1869569 · 1869569
InChI: InChI=1S/C10H11BrO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7H2,1H3
InChIKey: TWQLMAJROCNXEA-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C1=CC=C(CBr)C=C1
CAS データベース: 26496 · 26496-94-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (76.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H317 (70.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H400 (94.1%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (94.1%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P260, P261, P264, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 17 reports by companies from 4 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 CategoriesAcute Tox. 4 (76.5%)；Skin Corr. 1B (100%)；Skin Sens. 1 (70.6%)；Aquatic Acute 1 (94.1%)；Aquatic Chronic 1 (94.1%)

安全データ

ridadr: 1759
hs_code: 2916399090
risk_code: 22-34
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II

化学と産業

上流・下流製品情報

上流原料

下流製品

4-(アミノメチル)安息香酸エチル 4-(1H-1,2,4-トリアゾール-1-イルメチル)安息香酸 4-(カルボキシメチル)安息香酸

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