CAS 89581-38-4 Methyl 5-bromopyrimidine-2-carboxylate (HCID 45790831)

基本情報

CAS: 89581-38-4
標準SMILES: COC(=O)c1ncc(Br)cn1
InChIKey: XILAKTMDKMVJQV-UHFFFAOYSA-N
分子式: C6H5BrN2O2
平均分子量: 217.02 g/mol
単同位体質量: 215.95344

名称と識別子

優先名称: Methyl 5-bromopyrimidine-2-carboxylate
IUPAC: methyl 5-bromopyrimidine-2-carboxylate
現地名: 5-ブロモピリミジン-2-カルボン酸メチル
英語名: Methyl-5-bromo-2 pyrimidine carboxylate
分子式: C6H5BrN2O2
分子量: 217.02

名称と別名

Methyl 5-Bromopyrimidine-2-carboxylate89581-38-4DTXSID90672336RefChem:356033DTXCID90623085676-315-8Methyl 5-bromopyrimidine-2-carboxyateMFCD11111606METHYL-5-BROMO-2 PYRIMIDINE CARBOXYLATE5-BROMO-PYRIMIDINE-2-CARBOXYLIC ACID METHYL ESTER5-bromopyrimidine-2-carboxylic acid methyl esterAKOS005256601

名称をさらに表示

5-ブロモピリミジン-2-カルボン酸メチルメチル5-ブロモピリミジン-2-カルボキシアート5-ブロモピリミジン-2-カルボン酸メチル, 95%5-Bromopyrimidine-2-carboxylateMethyl 5-bromopyrimidine-2- carboxylate, 98%5-BroMopyriMidin-2-carboxylic acid Methyl ester5-Bromo-2-pyrimidinecarboxylic acid methyl esterMethyl-5-bromo-2 pyrimidine carboxylate ISO 9001：2015 REACH5-Bromo-2-(methoxycarbonyl)pyrimidine, 5-Bromo-2-(methoxycarbonyl)-1,3-diazine

PB26634DS-11005SY0068062-PYRIMIDINECARBOXYLIC ACID, 5-BROMO-, METHYL ESTERmethyl?5-bromopyrimidine-2-carboxylateFT-0689758XILAKTMDKMVJQV-UHFFFASCHEMBL658257

データベース識別子

CAS: 89581-38-4
PubChem CID: 45790831
DTXSID: DTXSID90672336
EC Number: 676-315-8

物性

構造計算による物性

XLogP: 0
極性表面積: 52.1 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 146

物理化学的性質

融点: 149 °C · 149°C(lit.)
沸点: 314.4 · 314.4±34.0 °C(Predicted)
比重(密度): 1.669 · 1.669
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: soluble in Methanol
酸解離定数(Pka): -2.81 · -2.81±0.22(Predicted)
外見: 個体
色: 白い
InChI: InChI=1S/C6H5BrN2O2/c1-11-6(10)5-8-2-4(7)3-9-5/h2-3H,1H3
InChIKey: XILAKTMDKMVJQV-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC=C(Br)C=N1
CAS データベース: 89581 · 89581-38-4

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation]；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, P317, 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 5 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.