中文名：1-溴-2,3-二甲氧基苯;2,3-二甲氧基溴苯
CID：224013
CAS號：5424-43-1
分子量：217.06 g/mol
InChI：InChI=1S/C8H9BrO2/c1-10-7-5-3-4-6(9)8(7)11-2/h3-5H,1-2H3InChI
Key：UCEJNFOIRGNMKV-UHFFFAOYSA-N
SMILES：COC1=C(C(=CC=C1)Br)OC
基本介紹
- 中文名：1-溴-2,3-二甲氧基苯;
- 外文名：1-Bromo-2,3-dimethoxybenzene
- 別名：2,3-二甲氧基溴苯
結構,名稱和標識符,化學物理性質,
結構
2D，3D以及相關晶體的結構描述和信息
1.1 2D結構
化合物的2D表現
化學結構
名稱和標識符
記錄的標識符，同義詞，化學名稱，描述等
2.1 計算描述符
計算描述符從輸入的化學結構生成
IUPAC 名稱 | 1-bromo-2,3-dimethoxybenzene | Chemical name computed from chemical structure that uses International Union of Pure and Applied Chemistry (IUPAC) nomenclature standards. |
InChI | InChI=1S/C8H9BrO2/c1-10-7-5-3-4-6(9)8(7)11-2/h3-5H,1-2H3 | International Chemical Identifier (InChI) computed from chemical structure using the International Union of Pure and Applied Chemistry (IUPAC) standard. |
InChI Key | UCEJNFOIRGNMKV-UHFFFAOYSA-N | International Chemical Identifier hash (InChIKey) computed from chemical structure using the International Union of Pure and Applied Chemistry (IUPAC) standard. |
規範的SMILES | COC1=C(C(=CC=C1)Br)OC | Simplified Molecular-Input Line-Entry System (SMILES) computed from chemical structure devoid of isotopic and stereochemical information. |
2.2 其他標識符
權威機構分配給該化學物質的重要標識符
CAS號 | 5424-43-1 | A proprietary registry number assigned by the Chemical Abstracts Service (CAS) division of the American Chemical Society (ACS) often used to help describe chemical ingredients. |
NSC號 | 123868 | The NSC number is a numeric identifier for substances submitted to the National Cancer Institute (NCI) for testing and evaluation. It is a registration number for the Developmental Therapeutics Program (DTP) repository. NSC stands for National Service Center. |
DSSTox 物質號 | DTXSID90279309 | Substance identifier at the Distributed Structure-Searchable Toxicity (DSSTox) Database. |
2.3 同義詞
與該PubChem Compound記錄匹配的醫學主題詞（MeSH）名稱或標識符。 MeSH和複合記錄之間的匹配通過名稱匹配（即相同的通用名稱）執行。
儲戶提供的同義詞 | Chemical names provided by individual data contributors. Synonyms of Substances corresponding to a PubChem Compound record are combined. Some contributed names may be considered erroneous and filtered out. The link on each synonym shows which depositors provided that particular synonym for this structure. |
1-bromo-2,3-dimethoxybenzene5424-43-13-BromoveratroleBenzene, 1-bromo-2,3-dimethoxy-MFCD00185638NSC12214dimethoxyphenyl bromideACMC-209uxaAC1L5CZD2,3-Dimethoxybromobenzene2,3-dimethoxy-bromobenzeneAC1Q26CP1,2-Dimethoxy-3-bromobenzeneSCHEMBL1627615CTK5A0147DTXSID90279309Benzene,1-bromo-2,3-dimethoxy-UCEJNFOIRGNMKV-UHFFFAOYSA-NKS-00000OQ6ZINC1871328ANW-44348NSC-12214NSC123868AKOS015890267AM61598BS-2083CS-W014821MCULE-7735343698MP-0328NSC-123868AJ-32196AK-64438CJ-07284SC-49202AB0058998DB-071817TC-1330934CH-010433FT-0658086ST24021237Z4856424B431I01-6395Z1429880923
化學物理性質
化學和物理性質，例如熔點，分子量等
3.1 計算屬性
根據給定的化學結構自動計算的性質
屬性名稱 | 屬性值 |
|---|---|
分子質量 | 217.06 g/mol |
XLogP3 | 2.2 |
氫鍵供體數 | 0 |
氫鍵受體數 | 2 |
可旋轉鍵數 | 2 |
準確的質量 | 215.97859 g/mol |
單一同位素的質量 | 215.97859 g/mol |
拓撲極地表面面積 | 18.5 A^2 |
重原子數 | 11 |
形式電荷 | 0 |
複雜性 | 119 |
同位素原子數 | 0 |
定義的原子立體中心計數 | 0 |
未定義的原子立體中心計數 | 0 |
定義的鍵立體中心計數 | 0 |
未定義的鍵立體中心計數 | 0 |
共價結合的單位數 | 1 |
化合物是否規範化 | Yes |
