基本情報
- CAS
95-52-3- 標準SMILES
Cc1ccccc1F- InChIKey
MMZYCBHLNZVROM-UHFFFAOYSA-N- 分子式
- C7H7F
- 平均分子量
- 110.13 g/mol
- 単同位体質量
- 110.05317839
名称と識別子
- 優先名称
- 2-Fluorotoluene
- IUPAC
- 1-fluoro-2-methylbenzene
- 現地名
- 2-フルオロトルエン
- 英語名
- 2-Fluorotoluene
- 分子式
- C7H7F
- 分子量
- 110.13
名称と別名
名称をさらに表示
データベース識別子
- CAS
95-52-3- PubChem CID
- 7241
- DTXSID
DTXSID7021811- ChEMBL
CHEMBL352215- UNII
- L55XKB3K7H
- EC Number
- 202-428-5
- Nikkaji
- J61.496C
物性
構造計算による物性
- XLogP
- 2.9
- 極性表面積
- 0 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 70
実験および物理化学的性質
Kovats Retention Index
763.7;767;767;777
785;777.4;757;783
物理化学的性質
- 融点
- -62 °C · -62 °C (lit.)
- 沸点
- 113 · 113-114 °C (lit.)
- 比重(密度)
- 1.001 g/mL · 1.001 g/mL at 25 °C (lit.)
- 蒸気密度
- 3.8 · 3.8 (vs air)
- 蒸気圧
- 21 mm · 21 mm Hg ( 20 °C)
- 屈折率
- 20 · n20/D 1.473(lit.)
- 闪点
- 55 °F · 55 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 外見
- 液体
- 比重
- 1.001 · 1.001
- 色
- 無色透明~微黄色透明
- 爆発限界(explosive limit)
- 1.3 % · 1.3%(V)
- 水溶解度
- 混和しない
- Merck
- 14 · 14,4180
- BRN
- 1853362 · 1853362
- Dielectric constant
- 4.22 · 4.2199999999999998
- InChI
- 1S/C7H7F/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
- InChIKey
- MMZYCBHLNZVROM-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1F
- LogP
- 2.73 · 2.73-2.74
- CAS データベース
- 95 · 95-52-3(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · Benzene, 1-fluoro-2-methyl-(95-52-3)
- EPAの化学物質情報
- o-Fluorotoluene (95-52-3)
化学的性質
化学的特性clear colorless to slightly yellow liquid
安全と法規制
GHS分類
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids];H301 (28.2%): Toxic if swallowed [Danger Acute toxicity, oral];H315 (49%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (49%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (22.1%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (94%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 149 reports by companies from 16 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
Regulatory Information
Status: Active Update: 20-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21591;Status: Cease Manufacture Update: 16-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6214
2-Fluorotoluene: Does not have an individual approval but may be used under an appropriate group standard
Fire Hazards
Special Hazards of Combustion Products: May contain toxic fluoride fumes.;Behavior in Fire: Container may explode in heat of fire. Vapor may travel to a source of ignition and flashback. Vapor explosion hazard indoors, outdoors or in sewer. Toxic fluoride fumes may be produced. (USCG, 1999)
安全と保護具
First Aid
INHALATION: Move to fresh air. If breathing has stopped, give artificial respiration. If breathing is difficult, give oxygen.;EYES OR SKIN: Flush with running water for at least 15 min.; hold eyelids open if necessary. Remove and isolate contaminated clothing and shoes at the site.;INGESTION: DO NOT INDUCE VOMITING. If victim is unconscious or having convulsions, do nothing except keep victim warm. (USCG, 1999)
Nonfire Spill Response
Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:;ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor-suppressing foam may be used to reduce vapors. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. Use clean, non-sparking tools to collect absorbed material.;LARGE SPILL: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor, but may not prevent ignition in closed spaces. (ERG, 2024)
Isolation and Evacuation
Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area for at least 50 meters (150 feet) in all directions.;LARGE SPILL: Consider initial downwind evacuation for at least 300 meters (1000 feet).;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)
法規制情報
Regulatory Information
Status: Active Update: 20-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21591;Status: Cease Manufacture Update: 16-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6214
2-Fluorotoluene: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XT2579000
- ridadr
- UN 2388 3/PG 2
- 毒性
- LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 2000 mg/kg
- hs_code
- 29036990
- risk_code
- 11-36/37/38
- 化審法
- (3)-83
- 消防法
- 危-4-1-II
- hazard_code
- F,Xi
- hazard_note
- Flammable/Irritant
- safety_code
- 16-26-33-36-37/39
- hazard_class
- 3
- packing_group
- II
- Hazard Classifications
- Flam. Liq. 2STOT SE 3
- ストレージクラス
- 3 - Flammable liquids
化学と産業
用途と製造
応用分野
使用It is employed in organic synthesis.
一般的な説明A colorless liquid with an aromatic odor. May sink or float on water.
調製方法
純化方法Dry o-fluorotoluene with P2O5 or CaSO4 and fractionally distil it through a silvered vacuum-jacketed glass column with 1/8th-in glass helices. A high reflux ratio is necessary because of the closeness of the boiling points of the o-, m-and p-isomers [Potter & Saylor J Am Chem Soc 37 90 1951]. [Beilstein 5 H 290, 5 III 676, 5 IV 799.]
上流・下流製品情報
上流原料
下流製品
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