기본 정보
- 표준 SMILES
O=[N+]([O-])c1cccc(I)c1- InChIKey
CBYAZOKPJYBCHE-UHFFFAOYSA-N- 분자식
- C6H4INO2
- 평균 분자량
- 249.01 g/mol
- 단동위원소 질량
- 248.92867637
개요
Monoclinic prisms or tan solid. (NTP, 1992)
이름 및 식별자
- 우선 이름
- 1-Iodo-3-nitrobenzene
- IUPAC
- 1-iodo-3-nitrobenzene
- 영어명
- 1-Iodo-3-nitrobenzene
- 분자식
- C6H4INO2
- 분자량
- 249.01
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
645-00-1- PubChem CID
- 12574
- DTXSID
DTXSID5025449- ChEMBL
CHEMBL115511- ChEBI
CHEBI:67123- UNII
- F6TCH3TLL9
- EC Number
- 211-427-9
- Nikkaji
- J96.180I
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 45.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 134
실험 및 물리화학적 성질
Physical Description
Monoclinic prisms or tan solid. (NTP, 1992)
Prisms or tan solid; mp = 36-38 deg C; [CAMEO]
물리화학적 성질
- 녹는점
- 36 · 36-38 °C (lit.)
- 끓는 점
- 280 °C · 280 °C (lit.)
- 밀도
- 1.9477 · 1.9477
- 인화점
- 161 °F · 161 °F
- 저장 조건
- Refrigerator (+4°C) + Flammables area
- 물리적 상태
- powder to lump to clear liquid
- 색상
- 밝은 노란색에서 노란색까지
- 수용성
- 불용성
- BRN
- 1525167 · 1525167
- 안정성
- 안정적인. 가연성이 높습니다. 강염기, 강산화제와 호환되지 않습니다.
- InChI
- 1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
- InChIKey
- CBYAZOKPJYBCHE-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1cccc(I)c1
- NIST
- m-Iodonitrobenzene(645-00-1)
- EPA
- m-Iodonitrobenzene (645-00-1)
화학적 성질
yellow to yellow-green powder
안전 및 규제
GHS 분류
GHS Classification
Danger
H228 (89.1%): Flammable solid [Danger Flammable solids]
P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, 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
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 stored, weighed and diluted, wear an 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)
독성 정보
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1325 4.1/PG 2
- HS 번호
- 29049090
- risk_code
- 20/21/22-36/37/38-36-33-11
- hazard_code
- Xn,F,Xi
- safety_code
- 26-36/37/39-45-16-36
- 위험 등급
- 4.1
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Sol. 1Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 4.1B - Flammable solid hazardous materials
화학 및 산업
용도 및 제조
응용 분야
용도1-Iodo-3-nitrobenzene was used in the synthesis of 5-substituted pyrrolo[3,2-b]pyridine amide and 3′-nitro-4-methylthiobiphenyl. It was used in palladium(0) catalyzed cross-coupling reaction between heteroarylzinc iodide and unsaturated iodide.
일반 설명Monoclinic prisms or tan solid.
상·하류 제품 정보
하류 제품
공급사16 곳
추가 설명
정의ChEBI: A C-nitro compound that is nitrobenzene bearing an iodine substituent at C-3.
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