3-ニトロベンジルクロリド

alpha-Chloro-m-nitrotoluene

HCID 12078CAS 619-23-8

基本情報

標準SMILES
O=[N+]([O-])c1cccc(CCl)c1
InChIKey
APGGSERFJKEWFG-UHFFFAOYSA-N
分子式
C7H6ClNO2
平均分子量
171.58 g/mol
単同位体質量
171.00870611

概要

M-nitrobenzyl chloride is a yellow to brown solid. (NTP, 1992)

名称と識別子

優先名称
alpha-Chloro-m-nitrotoluene
IUPAC
1-(chloromethyl)-3-nitrobenzene
現地名
3-ニトロベンジルクロリド
英語名
3-Nitrobenzyl chloride
分子式
C7H6ClNO2
分子量
171.58

名称と別名

3-Nitrobenzyl chloride619-23-81-(Chloromethyl)-3-nitrobenzenem-Nitrobenzyl chlorideBenzene, 1-(chloromethyl)-3-nitro-Toluene, alpha-chloro-m-nitro-ALPHA-CHLORO-M-NITROTOLUENEToluene, .alpha.-chloro-m-nitro-CCRIS 2324DTXSID4025743Toluene, alpha-chloro-3-nitro-HSDB 2680
名称をさらに表示
3-ニトロベンジルクロリド1-ニトロ-3-(クロロメチル)ベンゼンm-ニトロ-α-クロロトルエンα-クロロ-3-ニトロトルエン3-ニトロ-1-(クロロメチル)ベンゼン1-クロロメチル-3-ニトロベンゼンα-クロロ-m-ニトロトルエンm-ニトロベンジルクロリド1-(クロロメチル)-3-ニトロベンゼン塩化m-ニトロベンジルΑ‐クロロ‐M‐ニトロトルエンM-(クロロメチル)ニトロベンゼンAKOS BBS-00004022a-Chloro-3-nitrotolueneA-CHLORO-M-NITROTOLUENEà-chloro-3-nitrotolueneα-chloro-3-nitrotolueneα-Chloro-m-nitrotoluene?-chloro-3-nitrotoluene
NSC 9802EINECS 210-586-1OJL133898ONSC-9802DTXCID305743.ALPHA.-CHLORO-M-NITROTOLUENE [HSDB]mNitrobenzyl chloride3Nitrobenzyl chloride

データベース識別子

CAS
619-23-8
PubChem CID
12078
DTXSID
DTXSID4025743
ChEMBL
CHEMBL1344952
UNII
OJL133898O
EC Number
210-586-1
Nikkaji
J7.042D

物性

構造計算による物性

XLogP
2.5
極性表面積
45.8 Ų
水素結合供与体数
0
水素結合受容体数
2
回転可能結合数
1
重原子数
11

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
SpringerMaterials PropertiesDensity
Color/FormPALE YELLOW NEEDLES FROM PETROLEUM ETHER
Solubility · 2 件

less than 1 mg/mL at 72 °F (NTP, 1992)

INSOL IN WATER; SOL IN ALCOHOL, ETHER, BENZENE, ACETIC ACID; VERY SOL IN ETHYL ACETATE, ACETONE

Boiling Point · 2 件

343 to 361 °F at 30-35 mmHg (NTP, 1992)

175-183 °C @ 30-35 MM HG

Melting Point · 2 件

113 to 117 °F (NTP, 1992)

45-47 °C

物理化学的性質

融点
43 · 43-47 °C(lit.)
沸点
85 · 85-87 °C5 mm Hg(lit.)
比重(密度)
1503 · 1503
屈折率
1.5577 · 1.5577 (estimate)
闪点
230 °F · >230 °F
溶解性
soluble in Methanol

化学的性質

化学的特性yellow to brown crystalline solid

安全と法規制

GHS分類

GHS Classification · 4 件

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 45 reports by companies from 4 notifications to the ECHA C&L Inventory.

危険有害性情報

DOT LabelCorrosive
Fire HazardsFlash point data concerning this compound are not available, however, it is probably combustible. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Hazards SummaryA mutagen; [RTECS] Emergency treatment: methemoglobinemia; [HSDB] A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause chemical pneumonitis; [MSDSonline]
Reactive GroupHalogenated Organic Compounds
Reactivity Profile · 1 件

A halogenated aromatic nitro compound. Aromatic nitro compounds range from slight to strong oxidizing agents. If mixed with reducing agents, including hydrides, sulfides and nitrides, they may begin a vigorous reaction that culminates in a detonation. The aromatic nitro compounds may explode in the presence of a base such as sodium hydroxide or potassium hydroxide even in the presence of water or organic solvents. The explosive tendencies of aromatic nitro compounds are increased by the presence of multiple nitro groups.

安全と保護具

Fire FightingFires involving this compound can be controlled using dry chemical, carbon dioxide or Halon extinguishers. (NTP, 1992)
First Aid · 1 件

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 · 1 件

SMALL SPILLS AND LEAKAGE: You should dampen the solid spill material with acetone, then 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 adsorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Personal Protective Equipment (PPE)MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves.

毒性情報

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

安全データ

F
4.8-10-19-21
wgk
3
tsca
TSCA listed
rtecs
XS9090000
ridadr
UN 3261 8/PG 2
hs_code
29049090

化学と産業

用途と製造

General Manufacturing InformationBenzene, 1-(chloromethyl)-3-nitro-: ACTIVE

応用分野

使用3-Nitrobenzyl chloride was used in the synthesis of 8-chloropurine.

一般的な説明Yellow to brown solid.

調製方法

純化方法Crystallise the chloride from pet ether (b 90-120o). IRRITANT.[Beilstein 5 IV 855.]

サプライヤー8 社

上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
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上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
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XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]

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