Dimethyl 5-aminoisophthalate (HCID 66831)

名称と識別子

優先名称: Dimethyl 5-aminoisophthalate
IUPAC: dimethyl 5-aminobenzene-1,3-dicarboxylate
現地名: 5-アミノイソフタル酸ジメチル
英語名: Dimethyl 5-aminoisophthalate
分子式: C10H11NO4
分子量: 209.2

名称と別名

Dimethyl 5-aminoisophthalate99-27-43,5-Dicarbomethoxyaniline5-Aminoisophthalic acid dimethyl ester1,3-Benzenedicarboxylic acid, 5-amino-, dimethyl esterIsophthalic acid, 5-amino-, dimethyl esterEINECS 202-743-8NSC 34721DTXSID20591901,3-Benzenedicarboxylic acid, 5-amino-, 1,3-dimethyl esterRefChem:588229DTXCID3049099

名称をさらに表示

5-アミノイソフタル酸ジメチル5-アミノイソフタル酸ジメチル1-アミノベンゼン-3,5-ジカルボン酸ジメチル5-アミノイソフタル酸ジメチルエステル5-アミノベンゼン-1,3-ジカルボン酸ジメチル5-AIPA-DMELABOTEST-BB LT000807755-AMINO-METHYL ISOPHATHALATEdimethyl-5-amino isopthalate5-AMINO-DIMETHYL ISO-PHTHALATE5-AMINO-DIMETHYL ISOPHATHALATEDIMETHYL 5-AMINOISOPHTHALATE HClDimethyl 5-aminoisophthalate 98%

Isophthalic acid, 5-amino-, dimethyl ester (8CI)202-743-8Dimethyl 5-aminobenzene-1,3-dicarboxylate1,3-dimethyl 5-aminobenzene-1,3-dicarboxylateMFCD000084355-amino-isophthalic acid dimethyl esterNSC-347215-Aminoisophthalic acid, dimethyl ester

データベース識別子

CAS: 99-27-4
PubChem CID: 66831
DTXSID: DTXSID2059190
ChEMBL: CHEMBL4990241
UNII: BCC9926NAM
EC Number: 202-743-8
Nikkaji: J76.331D

物性

構造計算による物性

XLogP: 0.9
極性表面積: 78.6 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 4
重原子数: 15
形式電荷: 0
複雑度: 230

物理化学的性質

融点: 178 · 178-181 °C (lit.)
沸点: 178 · 178-180 °C
比重(密度): 1.248 · 1.248±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: クロロホルムに可溶。
酸解離定数(Pka): 2.31 · 2.31±0.10(Predicted)
外見: powder to crystal
色: White to Light yellow to Light orange
BRN: 2116565 · 2116565
InChI: InChI=1S/C10H11NO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,11H2,1-2H3
InChIKey: DEKPYXUDJRABNK-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=CC(N)=CC(C(OC)=O)=C1
CAS データベース: 99 · 99-27-4(CAS DataBase Reference)
NISTの化学物質情報: 5 · 5-Aminoisophthalic acid, dimethyl ester(99-27-4)
EPAの化学物質情報: 1 · 1,3-Benzenedicarboxylic acid, 5-amino-, dimethyl ester (99-27-4)

化学的性質

化学的特性Solid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 4.2% (2 of 48) of reports.

Warning

H315 (95.8%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (95.8%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29224999
risk_code: 36/37/38
化審法: (3)-3026
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information1,3-Benzenedicarboxylic acid, 5-amino-, 1,3-dimethyl ester: ACTIVE

応用分野 · 2 件

用途有機合成原料。

使用Dimethyl 5-aminoisophthalate is a important organic intermediate. It can be used in agrochemical, pharmaceutical and dyestuff field. Hexagonal assembly of double helices of luminescent calcium 5-aminoisophthalate coordination polymer leaves enough room for the formation of loosely held water pipes, which could be dehydrated at very low temperatures.