基本情報
- 標準SMILES
O=C(Cl)c1cccc([N+](=O)[O-])c1- InChIKey
NXTNASSYJUXJDV-UHFFFAOYSA-N- 分子式
- C7H4ClNO3
- 平均分子量
- 185.56 g/mol
- 単同位体質量
- 184.98797067
概要
M-nitrobenzoyl chloride is a yellow to brown liquid. Unstable at room temperatures; requires refrigeration when not in use.
名称と識別子
- 優先名称
- Benzoyl chloride, 3-nitro-
- IUPAC
- 3-nitrobenzoyl chloride
- 現地名
- 3-ニトロベンゾイルクロリド
- 英語名
- m-Nitrobenzoyl chloride
- 分子式
- C7H4ClNO3
- 分子量
- 185.56
名称と別名
名称をさらに表示
データベース識別子
- CAS
121-90-4- PubChem CID
- 8495
- DTXSID
DTXSID9025740- ChEMBL
CHEMBL1517721- UNII
- QAX5Y35ZPW
- EC Number
- 204-505-9
- Nikkaji
- J36.096A
物性
構造計算による物性
- XLogP
- 2.8
- 極性表面積
- 62.9 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 201
実験および物理化学的性質
物理化学的性質
- 融点
- 31 · 31-34 °C(lit.)
- 沸点
- 275 · 275-278 °C(lit.)
- 比重(密度)
- 1.42 · 1.42
- 屈折率
- 1.581 · 1.5810 (estimate)
- 闪点
- 230 °F · >230 °F
- 溶解性
- soluble in Ether,Benzene,Toluene
- 外見
- 低融点固体
- 色
- 茶色
- 比重
- 1.59 · 1.59
- 水溶解度
- 分解する
- 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
- CAS データベース
- 121 · 121-90-4(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · Benzoyl chloride, 3-nitro-(121-90-4)
- EPAの化学物質情報
- m-Nitrobenzoyl chloride (121-90-4)
化学的性質
化学的特性BROWN LOW MELTING SOLID
安全と法規制
GHS分類
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.
危険有害性情報
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].
安全と保護具
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.
安全データ
- F
- 9-19-21
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DM6646000
- ridadr
- UN 2923 8/PG 3
- hs_code
- 29163900
- risk_code
- 5-21-34-37
- 化審法
- (3)-1504
- 安衛法
- 変異原性物質
- hazard_code
- C
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45-7/9-38
- hazard_class
- 8
- packing_group
- II
- Hazard Classifications
- Acute Tox. 4 DermalEye Dam. 1Skin Corr. 1B
- ストレージクラス
- 8A - Combustible corrosive hazardous materials
化学と産業
用途と製造
応用分野
使用Manufacture of dyes for fabrics and color photography, intermediate in preparation of pharmaceuticals.
一般的な説明Yellow to brown liquid. Unstable at room temperatures; requires refrigeration when not in use.
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