기본 정보
- 표준 SMILES
O=C(Cl)c1cccc([N+](=O)[O-])c1- InChIKey
NXTNASSYJUXJDV-UHFFFAOYSA-N- 분자식
- C7H4ClNO3
- 평균 분자량
- 185.56 g/mol
- 단동위원소 질량
- 184.98797067
개요
M-nitrobenzoyl chloride is a yellow to brown liquid. Unstable at room temperatures; requires refrigeration when not in use.
이름 및 식별자
- 우선 이름
- Benzoyl chloride, 3-nitro-
- IUPAC
- 3-nitrobenzoyl chloride
- 영어명
- m-Nitrobenzoyl chloride
- 분자식
- C7H4ClNO3
- 분자량
- 185.56
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
121-90-4- PubChem CID
- 8495
- DTXSID
DTXSID9025740- ChEMBL
CHEMBL1517721- UNII
- QAX5Y35ZPW
- EC Number
- 204-505-9
- Nikkaji
- J36.096A
물성
구조 계산 물성
- XLogP
- 2.8
- 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
- 201
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 31 · 31-34 °C(lit.)
- 끓는 점
- 275 · 275-278 °C(lit.)
- 밀도
- 1.42 · 1.42
- 굴절률
- 1.581 · 1.5810 (estimate)
- 인화점
- 230 °F · >230 °F
- 용해도
- soluble in Ether,Benzene,Toluene
- 물리적 상태
- 저융점 고체
- 색상
- 갈색
- Specific Gravity
- 1.59 · 1.59
- 수용성
- 물에서 분해되다
- BRN
- 777186 · 777186
- InChI
- 1S/C7H4ClNO3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H
- InChIKey
- NXTNASSYJUXJDV-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1cccc(c1)C(Cl)=O
- NIST
- 3 · Benzoyl chloride, 3-nitro-(121-90-4)
- EPA
- m-Nitrobenzoyl chloride (121-90-4)
화학적 성질
BROWN LOW MELTING SOLID
안전 및 규제
GHS 분류
GHS Classification
Danger
H311 (89.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]
P260, P262, P264, P264+P265, P270, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P361+P364, P362+P364, P363, 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
ACUTE/CHRONIC HAZARDS: This chemical is unstable at room temperature or when exposed to sources of ignition. When heated to decomposition it emits highly toxic fumes. It will react with water or steam to produce toxic and corrosive fumes. (NTP, 1992)
Reactivity Profile
M-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.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DM6646000
- ridadr
- UN 2923 8/PG 3
- HS 번호
- 29163900
- risk_code
- 5-21-34-37
- hazard_code
- C
- safety_code
- 26-36/37/39-45-7/9-38
- 포장분류
- II
- 위험 등급
- 8
- F 고인화성물질
- 9-19-21
- 위험 참고 사항
- Corrosive
- Hazard Classifications
- Acute Tox. 4 DermalEye Dam. 1Skin Corr. 1B
- 스토리지 클래스
- 8A - Combustible corrosive hazardous materials
화학 및 산업
용도 및 제조
응용 분야
용도Manufacture of dyes for fabrics and color photography, intermediate in preparation of pharmaceuticals.
일반 설명Yellow to brown liquid. Unstable at room temperatures; requires refrigeration when not in use.
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