디메틸5-아미노이소프탈레이트

Dimethyl 5-aminoisophthalate

HCID 66831CAS 99-27-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1cc(N)cc(C(=O)OC)c1
InChIKey: DEKPYXUDJRABNK-UHFFFAOYSA-N
분자식: C10H11NO4
평균 분자량: 209.2 g/mol
단동위원소 질량: 209.06880783

이름 및 식별자

우선 이름: Dimethyl 5-aminoisophthalate
IUPAC: dimethyl 5-aminobenzene-1,3-dicarboxylate
현지명: 디메틸5-아미노이소프탈레이트
영어명: Dimethyl 5-aminoisophthalate
분자식: C10H11NO4
분자량: 209.2

이름 및 동의어

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

이름 더 보기

디메틸5-아미노이소프탈레이트5-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 78.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 15
형식 전하: 0
복잡도: 230

물리화학적 성질

녹는점: 178 · 178-181 °C (lit.)
끓는 점: 178 · 178-180 °C
밀도: 1.248 · 1.248±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 클로로포름에 용해됩니다.
산도 계수 (pKa): 2.31 · 2.31±0.10(Predicted)
물리적 상태: powder to crystal
색상: 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
NIST: 5 · 5-Aminoisophthalic acid, dimethyl ester(99-27-4)
EPA: 1 · 1,3-Benzenedicarboxylic acid, 5-amino-, dimethyl ester (99-27-4)

화학적 성질

Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (95.8%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29224999
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

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

응용 분야 · 1건

용도Dimethyl 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.