기본 정보
- 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
이름 더 보기
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
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
- 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.
안전 및 규제
GHS 분류
GHS Classification
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
Health Hazards
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.
Reactivity Profile
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.
안전 및 보호
First Aid
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
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)
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
화학 및 산업
용도 및 제조
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
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%.
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