기본 정보
- 표준 SMILES
O=C(Cl)c1ccc([N+](=O)[O-])cc1- InChIKey
SKDHHIUENRGTHK-UHFFFAOYSA-N- 분자식
- C7H4ClNO3
- 평균 분자량
- 185.56 g/mol
- 단동위원소 질량
- 184.98797067
개요
P-nitrobenzoyl chloride appears as yellow needles or powder with a pungent odor. (NTP, 1992)
이름 및 식별자
- 우선 이름
- 4-Nitrobenzoyl chloride
- IUPAC
- 4-nitrobenzoyl chloride
- 현지명
- p-니트로벤조일클로라이드
- 영어명
- 4-Nitrobenzoyl chloride
- 분자식
- C7H4ClNO3
- 분자량
- 185.56
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
122-04-3- PubChem CID
- 8502
- DTXSID
DTXSID9025742- ChEMBL
CHEMBL1599838- UNII
- X3H8PW2GC4
- EC Number
- 204-517-4
- Nikkaji
- J47.843A
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 62.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 193
실험 및 물리화학적 성질
Physical Description
P-nitrobenzoyl chloride appears as yellow needles or powder with a pungent odor. (NTP, 1992)
Bright yellow solid with pungent odor; [Merck Index] Yellow crystalline solid; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- 71 · 71-74 °C (lit.)
- 끓는 점
- 202 · 202-205 °C/105 mmHg (lit.)
- 밀도
- 1.53 · 1.53
- 굴절률
- 1.589 · 1.5890 (estimate)
- 인화점
- 102 °C · 102 °C
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 테라히드로푸란, 디클로로메탄, 클로로포름 및 피리딘에 용해됩니다.
- 물리적 상태
- 플레이크 또는 결정
- 색상
- 노란색
- 냄새
- 자극적인 냄새
- 수용성
- 물에서 분해되다
- Merck
- 14 · 14,6589
- BRN
- 473192 · 473192
- 안정성
- 안정적이지만 습기에 민감합니다. 타기 쉬운. 물, 알코올, 강산화제, 강염기와 호환되지 않습니다.
- InChI
- 1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H
- InChIKey
- SKDHHIUENRGTHK-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccc(cc1)C(Cl)=O
- NIST
- 4 · 4-Nitrobenzoic acid chloride(122-04-3)
- EPA
- p-Nitrobenzoyl chloride (122-04-3)
화학적 성질
yellow needles or powder
안전 및 규제
GHS 분류
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 137 reports by companies from 9 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Benzoyl chloride, 4-nitro-
Benzoyl chloride, 4-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoyl chloride, 4-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 26-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/16497
4-Nitrobenzoyl chloride: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes ataxia and muscle contraction or spasticity in oral lethal-dose studies of mice, rabbits, and rats; Causes other changes in lungs, thorax, or respiration, pigmented or nucleated red blood cells, and changes in the spleen in 17-week intermittent inhalation studies (species not specified); Causes other changes in blood in 30-day intermittent oral studies of rats; [RTECS] Decomposed by water; [Merck Index] Reacts with water; [CAMEO] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See Nitrobenzene and Benzoyl chloride.
Reactivity Profile
P-NITROBENZOYL CHLORIDE is incompatible with bases (including amines), with strong oxidizing agents, and with alcohols. May react with reducing agents. May react vigorously or explosively if mixed with diisopropyl ether or other ethers in the presence of trace amounts of metal salts [J. Haz. Mat., 1981, 4, 291].
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: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone 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.
독성 정보
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DM6651000
- ridadr
- UN 3261 8/PG 2
- 독성
- LD50 orally in Rabbit: 5600 mg/kg
- HS 번호
- 29163900
- risk_code
- 34
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- 포장분류
- II
- 위험 등급
- 8
- 기존화학 물질
- 97-3-32
- F 고인화성물질
- 9-19-21
- Hazard Classifications
- Eye Dam. 1Met. Corr. 1Skin Corr. 1B
- 스토리지 클래스
- 8A - Combustible corrosive hazardous materials
화학 및 산업
용도 및 제조
응용 분야
용도4-Nitrobenzoyl Chloride is used inorganic syntheses such as Michael additions. Also used in the synthesis of polysubstituted furanonaphthoquinoines.
일반 설명Yellow needles or powder with a pungent odor.
상·하류 제품 정보
상류 원료
하류 제품
공급사48 곳
관련 반응
연결된 노트
불러오는 중…