1-Chloropinacolone (HCID 83572)

名称と識別子

優先名称: 1-Chloropinacolone
IUPAC: 1-chloro-3,3-dimethylbutan-2-one
現地名: 1-クロロピナコリン
英語名: 1-Chloropinacolone
分子式: C6H11ClO
分子量: 134.6

名称と別名

1-Chloropinacolone13547-70-11-Chloro-3,3-dimethyl-2-butanone1-Monochloropinacolinetert-Butyl chloromethyl ketonealpha-ChloropinacolinChloromethyl tert-butyl ketoneDTXSID8027749Z6QD905NNWDTXCID907749monochloropinacolinRefChem:76424

名称をさらに表示

1-クロロピナコリン1-クロロ-3,3-ジメチル-2-ブタノンtert-ブチル(クロロメチル)ケトン1-クロロ-3,3-ジメチルブタン-2-オンtert-ブチルクロロメチルケトンモノクロロピナコロン１クロロ３，３ジメチル２ブタノン1-クロロピナコロンCHLOROPINACOLONEalpha-ChloropinacolonechlorpinakolinChloropinacolineMonochlorofenonea-ChloropinacolinMonochlorophenone

236-920-61-Chloro-3,3-dimethylbutan-2-one2-Butanone, 1-chloro-3,3-dimethyl-1-Chloropinacolinalpha-Chloropinacoline1-Chloro-3,3-dimethyl-butan-2-one.alpha.-ChloropinacoloneMFCD00035688

データベース識別子

CAS: 13547-70-1
PubChem CID: 83572
DTXSID: DTXSID8027749
ChEMBL: CHEMBL3185760
UNII: Z6QD905NNW
EC Number: 236-920-6
Nikkaji: J241.183K

物性

構造計算による物性

XLogP: 2
極性表面積: 17.1 Å²
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: 2
重原子数: 8
形式電荷: 0
複雑度: 91.2

物理化学的性質

融点: 13 °C · −13 °C(lit.)
沸点: 170 · 170-173 °C(lit.)
比重(密度): 1.025 g/mL · 1.025 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.442(lit.)
闪点: 153 °F · 153 °F
貯蔵温度: 2 · Inert atmosphere,2-8°C
外見: clear liquid
色: Colorless to Yellow to Green
水溶解度: 水には混和しません。
InChI: InChI=1S/C6H11ClO/c1-6(2,3)5(8)4-7/h4H2,1-3H3
InChIKey: ULSAJQMHTGKPIY-UHFFFAOYSA-N
SMILES: C(Cl)C(=O)C(C)(C)C
CAS データベース: 13547 · 13547-70-1(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Butanone, 1-chloro-3,3-dimethyl-(13547-70-1)
EPAの化学物質情報: 2 · 2-Butanone, 1-chloro-3,3-dimethyl- (13547-70-1)

化学的性質

化学的特性CLEAR SLIGHTLY YELLOW LIQUID

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H302 (91.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H227: Combustible liquid [Warning Flammable liquids]

危険有害性情報

Hazard Classes and Categories · 2 件

Acute Tox. 4 (91.1%)

Flammable liquids - Category 4

安全データ

wgk: 3
tsca: TSCA listed
rtecs: EL7078000
ridadr: UN 2810
hs_code: 29147000
risk_code: 22-23-36/37/38-26-24
化審法: (2)-3557
消防法: 危-4-2-III
hazard_code: T,T+,Xi
safety_code: 26-36-45-38-36/37/39-28A-36/37-28
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 2 InhalationAcute Tox. 3 DermalAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

化学と産業

用途と製造

General Manufacturing Information2-Butanone, 1-chloro-3,3-dimethyl-: ACTIVE

応用分野 · 2 件

用途写真感光材料用中間体

使用1-Chloropinacolone is used as an intermediate for triazole compounds ( a five-membered ring structure compound contains three nitrogens and two carbons in the ring) which have biological activities such as antiviral, antibacterial, antifungal and antituberculous.