3-Nitrophthalic anhydride (HCID 21631)

개요

structure given in first source

이름 및 식별자

우선 이름: 3-Nitrophthalic anhydride
IUPAC: 4-nitro-2-benzofuran-1,3-dione
영어명: 3-Nitrophthalic anhydride
분자식: C8H3NO5
분자량: 193.11

이름 및 동의어

3-Nitrophthalic anhydride641-70-3Phthalic anhydride, 3-nitro-1,3-Isobenzofurandione, 4-nitro-X2BXS9KCY2NSC-4134NSC-27006DTXSID0060939RefChem:95047DTXCID7044213211-373-64-nitroisobenzofuran-1,3-dione

이름 더 보기

3-Nitrophthalic Acid AnhydrideNSC 270063-NitrophthaLPomalidomide INTApremilast Impurity 90Pomadomide impurity 36.Pomalidomide Impurity 36

4-Nitro-2-benzofuran-1,3-dioneMFCD000059214-nitro-isobenzofuran-1,3-dione3-Nitrophthalicanhydride3-nitro phthalic anhydride1,3-Isobenzofurandione, nitro-NSC 4134EINECS 211-373-6

데이터베이스 식별자

CAS: 641-70-3
PubChem CID: 21631
DTXSID: DTXSID0060939
ChEMBL: CHEMBL2057876
UNII: X2BXS9KCY2
EC Number: 211-373-6
Nikkaji: J3.016C

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 89.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 0
무거운 원자 수: 14
형식 전하: 0
복잡도: 307

실험 및 물리화학적 성질

PolymersPlastics & Rubber -> Acid Anhydrides, Cyclic

SpringerMaterials PropertiesChemical shift

Physical DescriptionYellow hygroscopic powder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 163 · 163-165 °C (lit.)
끓는 점: 329.3 °C · 329.3°C (rough estimate)
밀도: 1.6392 · 1.6392 (rough estimate)
굴절률: 1.47 · 1.4700 (estimate)
저장 조건: 30 °C · Store below +30°C.
물리적 상태: 결정성 분말
색상: 베이지색에서 노란색까지
수용성: 분해될 수 있음
BRN: 179963 · 179963
InChI: InChI=1S/C8H3NO5/c10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7/h1-3H
InChIKey: ROFZMKDROVBLNY-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C([N+]([O-])=O)=CC=C2)C(=O)O1
NIST: 3 · 3-Nitrophthalic anhydride(641-70-3)
EPA: 1 · 1,3-Isobenzofurandione, 4-nitro- (641-70-3)

화학적 성질

Beige to yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: 1,3-Isobenzofurandione, 4-nitro-

3-Nitrophthalic anhydride: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See ACID ANHYDRIDES.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29173980
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
F 고인화성물질: 10-21
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information1,3-Isobenzofurandione, 4-nitro-: ACTIVE

응용 분야

용도An intermediate for the synthesis of a benzimidazole PARP inhibitor I (succinate salt) (ABT-472). Reactions with aminoquinazolinones yield phthalimidoquinazolinones.

제조 방법 · 1건

3-Nitrophthalic anhydride can be prepared by heating 3-nitrophthalic acid under various conditions and by the action of acetic anhydride, essentially as in the procedure described. The direct nitration of phthalic anhydride yields 3-nitrophthalic anhydride together with the isomeric 4-nitro compound.