Dimethyl 5-nitroisophthalate

HCID 83316

노트 반응

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기본 정보

CAS: 13290-96-5
표준 SMILES: COC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIKey: GGTSJKFPGKFLCZ-UHFFFAOYSA-N
분자식: C10H9NO6
평균 분자량: 239.18 g/mol
단동위원소 질량: 239.04298701

이름 및 식별자

우선 이름: Dimethyl 5-nitroisophthalate
IUPAC: dimethyl 5-nitrobenzene-1,3-dicarboxylate
영어명: Dimethyl 5-nitroisophthalate
분자식: C10H9NO6
분자량: 239.18

이름 및 동의어

Dimethyl 5-nitroisophthalate13290-96-51,3-Benzenedicarboxylic acid, 5-nitro-, dimethyl ester5-Nitroisophthalic acid, dimethyl esterAM7XSW83FEEINECS 236-307-31,3-Benzenedicarboxylic acid, 5-nitro-, 1,3-dimethyl esterBRN 2140916NSC 93786Dimethyl 5-nitro-1,3-benzenedicarboxylateNSC-93786DTXSID3065403

이름 더 보기

Dimethyl- 5–Nitroisophathalate5-NIPA-DMEIohexol Impurity RDimethyl-5-nitrophthalateDIMETHYLNITROISOPHTHALATE-5Dimethyl-5itroisophathalateDimethyl5-Nitromisophthalate5-NITRO DIMETHYL ISOPHTHALATE

EC 236-307-34-09-00-03299 (Beilstein Handbook Reference)RefChem:588233DTXCID7034123Isophthalic acid, 5-nitro-, dimethyl ester (6CI,7CI,8CI)236-307-3Dimethyl 5-nitrobenzene-1,3-dicarboxylate5-Nitroisophthalic Acid Dimethyl Ester

데이터베이스 식별자

CAS: 13290-96-5
PubChem CID: 83316
DTXSID: DTXSID3065403
UNII: AM7XSW83FE
EC Number: 236-307-3
Nikkaji: J213.813A

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 98.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 299

물리화학적 성질

녹는점: 123 · 123-125 °C (lit.)
끓는 점: 381.83 °C · 381.83°C (rough estimate)
밀도: 1.4504 · 1.4504 (rough estimate)
굴절률: 1.531 · 1.5310 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 톨루엔에 용해됨
물리적 상태: powder to crystal
색상: 흰색에서 밝은 노란색
BRN: 2140916 · 2140916
InChI: InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3
InChIKey: GGTSJKFPGKFLCZ-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=CC([N+]([O-])=O)=CC(C(OC)=O)=C1
NIST: 1 · 1,3-Benzenedicarboxylic acid, 5-nitro-, dimethyl ester(13290-96-5)
EPA: 5 · Dimethyl 5-nitroisophthalate (13290-96-5)

화학적 성질

slightly yellow fine crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 80% (4 of 5) of all reports.

Warning

H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 10-04-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/5448

Hazard Classes and CategoriesSkin Irrit. 2 (20%)

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: CZ4340000
ridadr: UN 2811
HS 번호: 29173990
risk_code: 20/21/22
hazard_code: Xn
safety_code: 22-24/25-36
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

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

응용 분야

용도Dimethyl 5-nitroisophthalate has been used as starting reagent in the synthesis of 5-nitro-1,3-bis(ethylenediamine) and 5-nitroisophthaldihydrazide.