o-トルエンスルホニルクロリド

o-Toluenesulfonyl chloride

HCID 8623CAS 133-59-5

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccccc1S(=O)(=O)Cl
InChIKey: HDECRAPHCDXMIJ-UHFFFAOYSA-N
分子式: C7H7ClO2S
平均分子量: 190.65 g/mol
単同位体質量: 189.9855283

名称と識別子

優先名称: o-Toluenesulfonyl chloride
IUPAC: 2-methylbenzenesulfonyl chloride
現地名: o-トルエンスルホニルクロリド
英語名: O-TOLUENESULFONYL CHLORIDE
分子式: C7H7ClO2S
分子量: 190.65

名称と別名

o-Toluenesulfonyl chloride133-59-52-Methylbenzenesulfonyl chloride2-methylbenzene-1-sulfonyl chlorideBenzenesulfonyl chloride, 2-methyl-Toluene-2-sulphonyl chloride2-Toluenesulfonyl chlorideo-Tosyl chlorideO-TOLYLSULFONYL CHLORIDE2-Methylbenzenesulphonyl chloride2-methyl-benzenesulfonyl chlorideortho-Toluenesulfochloride

名称をさらに表示

o-トルエンスルホニルクロリド6-メチルベンゼンスルホン酸クロリド2-メチルベンゼンスルホン酸クロリド2-メチルベンゼンスルホニルクロリドo-トルエンスルホニルクロリドO-トルエンスルホニル=クロリド, TECH GRADEO-トルエンスルホニル=クロリドo-トルエンスルホニル=クロリド, 97%o-Toluenesulfochlorideo-tosylchlorideParoxetine Impurity 30o-tolylsulfonylchloridecontainsca23%isomer)75+%

toluene-2-sulfonyl chlorideortho-Toluenesulfonyl chlorideMFCD000248742-methylphenylsulfonyl chlorideo-methylbenzenesulfonyl chloride341L82E3WGNSC-9354o-Toluenesulfonyl Chloride (contains ca. 23% isomer)

データベース識別子

CAS: 133-59-5、26763-71-3
PubChem CID: 8623
DTXSID: DTXSID7051682
UNII: 341L82E3WG
EC Number: 205-113-0、247-990-2
Nikkaji: J134.588E

物性

構造計算による物性

XLogP: 2.3
極性表面積: 42.5 Å²
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
形式電荷: 0
複雑度: 217

実験および物理化学的性質

Density1.3383 AT 20 °C/4 °C

Color/FormOILY LIQUID

Solubility · 2 件

INSOL IN WATER

SOL IN HOT ALCOHOL, BENZENE, ETHER

Boiling Point154 °C AT 36 MM HG

Melting Point10.2 °C

Refractive IndexSADTLER REF NUMBER: 10657 (IR, PRISM); INDEX OF REFRACTION: 1.5565 AT 20 °C/D

物理化学的性質

融点: 10 °C · 10°C
沸点: 254 °C · 254 °C(lit.)
比重(密度): 1.32 g/mL · 1.320 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D >1.5580(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Store under inert gas
溶解性: Acetonitrile (Slightly), Chloroform(Slightly)
外見: clear liquid
色: Colorless to Light yellow
水溶解度: 熱アルコール、エーテル、ベンゼンに可溶。水と反応する。
BRN: 973180 · 973180
InChI: InChI=1S/C7H7ClO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3
InChIKey: HDECRAPHCDXMIJ-UHFFFAOYSA-N
SMILES: C1(S(Cl)(=O)=O)=CC=CC=C1C
CAS データベース: 133 · 133-59-5(CAS DataBase Reference)
EPAの化学物質情報: 2 · Benzenesulfonyl chloride, 2-methyl- (133-59-5)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (76.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazards SummaryReacts with water; A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause chemical pneumonitis; [MSDSonline]

Hazard Classes and CategoriesSkin Corr. 1C (100%)；Eye Dam. 1 (76.9%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
hs_code: 2904100090
risk_code: 34
化審法: (3)-1897
消防法: 危-4-3-III
hazard_code: C,Xi
hazard_note: Corrosive
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials
有毒物質データの: 133-59-5(Hazardous Substances Data)

化学と産業

用途と製造

Uses · 2 件

Used as intermediate in the synthesis of saccharin and dyestuffs; [HSDB]

INTERMEDIATE IN SYNTHESIS OF SACCHARIN & DYESTUFFS

Methods of ManufacturingACTION OF CHLOROSULFONIC ACID ON TOLUENE.

General Manufacturing InformationBenzenesulfonyl chloride, 2-methyl-: ACTIVE

応用分野

使用o-Toluenesulfonyl chloride is used in organic synthesis and saccharin production. It is also used as pharmaceutical intermediate.

一般的な説明o-Toluenesulfonyl chloride can be synthesized by reacting o-thiocresol in glacial acetic acid with chlorine. It participates in the preparation of 5-chloro-3-phenyl-2,1-benzisoxazole.