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4-Nitrophthalic acid anhydride

HCID 230976
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인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
5466-84-2
표준 SMILES
O=C1OC(=O)c2cc([N+](=O)[O-])ccc21
InChIKey
MMVIDXVHQANYAE-UHFFFAOYSA-N
분자식
C8H3NO5
평균 분자량
193.11 g/mol
단동위원소 질량
193.0011222

개요

4-nitrophthalic anhydride is a yellow powder. (NTP, 1992)

이름 및 식별자

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

이름 및 동의어

4-NITROPHTHALIC ANHYDRIDE5466-84-25-nitroisobenzofuran-1,3-dione4-Nitrophthalic acid anhydridePhthalic anhydride, 4-nitro-5-Nitrophthalic anhydride1,3-Isobenzofurandione, 5-nitro-5-Nitro-1,3-isobenzofurandioneCCRIS 4684DTXSID6025775NITROPHTHALIC ANHYDRIDE, 4-EINECS 226-776-2
이름 더 보기
4-nitro pthalic anhydride4-nitro-anhydrideTIMTEC-BB SBB008431Apremilast Impurity 89p-NitroPhthalicAnhydride4-nitro-phthalicanhydrid4-NitrophthalicAnhydride>4-Nitro-o-phthalicanhydride
SQN32UA63NNSC 26424NSC-26424BRN 01796825-17-11-00267 (Beilstein Handbook Reference)DTXCID0057754-NITRO-1,2-BENZENEDICARBOXYLIC ACID ANHYDRIDERefChem:526018

데이터베이스 식별자

CAS
5466-84-2
PubChem CID
230976
DTXSID
DTXSID6025775
ChEMBL
CHEMBL1373184
UNII
SQN32UA63N
EC Number
226-776-2
Nikkaji
J104.459A

물성

구조 계산 물성

XLogP
1.1
극성 표면적
89.2 Ų
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

Solubility10 to 50 mg/mL at 70 °F (NTP, 1992)
Melting Point246 °F (NTP, 1992)
Physical Description4-nitrophthalic anhydride is a yellow powder. (NTP, 1992)

물리화학적 성질

녹는점
116 · 116-120 °C(lit.)
끓는 점
197 °C · 197 °C / 8mmHg
밀도
1.6392 · 1.6392 (rough estimate)
굴절률
1.47 · 1.4700 (estimate)
저장 조건
Inert atmosphere,Room Temperature
용해도
아세톤(약간), 클로로포름(약간), 메탄올(약간)에 용해됨
물리적 상태
고체
색상
페일베이지
수용성
가수 분해
BRN
179682 · 179682
InChI
InChI=1S/C8H3NO5/c10-7-5-2-1-4(9(12)13)3-6(5)8(11)14-7/h1-3H
InChIKey
MMVIDXVHQANYAE-UHFFFAOYSA-N
SMILES
C1(=O)C2=C(C=C([N+]([O-])=O)C=C2)C(=O)O1

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information1,3-Isobenzofurandione, 5-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Fire HazardsFlash point data for this chemical are not available, however it is probably combustible. (NTP, 1992)
Health Hazards · 1건

SYMPTOMS: Symptoms of exposure to this compound include coughing, sneezing, burning in respiratory system, dermatitis, and skin irritation. Symptoms of chronic exposure include bronchitis, eye irritation, inflammation of respiratory tract and bloody nasal discharge.

Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity AlertsWater-Reactive
Reactivity Profile · 1건

4-NITROPHTHALIC ANHYDRIDE reacts exothermically with water. The reactions are usually slow, but might become violent if local heating accelerates their rate. Acids accelerate the reaction with water. Incompatible with acids, strong oxidizing agents, alcohols, amines, and bases.

Air and Water ReactionsReacts with water. The organic acids produced by this reaction are significantly more soluble in water.

화학 및 산업

용도 및 제조

General Manufacturing Information1,3-Isobenzofurandione, 5-nitro-: ACTIVE

응용 분야

용도4-Nitrophthalic anhydride is used an an intermediate for the synthesis of a benzimidazole PARP inhibitor I (succinate salt) (ABT-472).

일반 설명Yellow powder.

제조 방법 · 1건

4-Nitrophthalic anhydride is synthesized by hydrolysis of 4-nitrophthalimide and then dehydration. The 4-nitrophthalimide was added to the sodium hydroxide solution, heated and boiled for 15min. Adjust pH to 6-8 with nitric acid, and add nitric acid to boil for 5 min. Cooling, filtering, the filtrate was extracted with ether, the extract was dried and then the ether was evaporated, that is, 4-Nitrophthalic anhydride crystals were precipitated. Yield 95%.

상·하류 제품 정보

상류 원료

4-나이트로프탈산4-Nitrophthalimide톨루엔염화옥살릴N,N-다이메틸폼아마이드

하류 제품

Fluorescein isothiocyanate2-Amino-4-nitrobenzoic acid4-니트로-N-메틸프탈이미드

관련 반응

123건
반응 기록 만들기
HRID 9724 반응식
HRID 9724반응물로uspto-grants-2006_08
HRID 10841 반응식
HRID 10841반응물로uspto-grants-2006_08
HRID 10853 반응식
HRID 10853반응물로uspto-grants-2006_08
HRID 66394 반응식
HRID 66394생성물로uspto-grants-1978_12
HRID 66396 반응식
HRID 66396반응물로uspto-grants-1978_12
HRID 129953 반응식
HRID 129953반응물로uspto-grants-1995_11
HRID 134431 반응식
HRID 134431반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 138546 반응식
HRID 138546반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
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화합물 노트

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NIST
4 · 4-Nitrophthalic anhydride(5466-84-2)
EPA
5 · 5-Nitrophthalic anhydride (5466-84-2)

화학적 성질

off-white to light yellow-brown powder. Soluble in hot alcohol, hot acetic acid and acetone, insoluble in water.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 및 보호

Fire FightingFires involving this compound can be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1건

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1건

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1건

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
TI3328000
HS 번호
29173990
risk_code
36/37/38-20/22
hazard_code
Xi,Xn
safety_code
26-36-36/37/39-22
F 고인화성물질
10-21
Hazard Classifications
Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스
11 - Combustible Solids
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4-니트로프탈히드라지드
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1H-Isoindole-1,3(2H)-dione, 5-amino-2-hydroxy-