CAS 753-89-9 1-Chloro-2,2-dimethylpropane (HCID 12956)

部分構造検索類似構造を探す

基本情報

CAS: 753-89-9
標準SMILES: CC(C)(C)CCl
InChIKey: JEKYMVBQWWZVHO-UHFFFAOYSA-N
分子式: C5H11Cl
平均分子量: 106.59 g/mol
単同位体質量: 106.054928

概要

structure in first source

名称と識別子

優先名称: 1-Chloro-2,2-dimethylpropane
IUPAC: 1-chloro-2,2-dimethylpropane
現地名: 1-クロロ-2,2-ジメチルプロパン
英語名: 1-CHLORO-2,2-DIMETHYLPROPANE
分子式: C5H11Cl
分子量: 106.59

名称と別名

1-Chloro-2,2-dimethylpropane753-89-9Neopentyl chloridePropane, 1-chloro-2,2-dimethyl-J3J2EQV2JRDTXSID7061069RefChem:75324DTXCID8047767212-040-8neo-PentylchlorideMFCD00000941t-C4H9CH2Cl

名称をさらに表示

1-クロロ-2,2-ジメチルプロパンネオペンチルクロリド塩化ネオペンチル2,2-ジメチル-1-クロロプロパン2,2-ジメチルプロピルクロリド塩化ネオペンチル, 98%neo-Pentylchloride,98+%Pentylchloridecolorlessliq1-chloro-2,2-dimethyl-propanpropane,1-chloro-2,2-dimethyl-1-Chloro-2,2-dimethylpropane >1-Chloro-2，2-dimethylpropane,0.95

2,2-Dimethylpropyl ChlorideEINECS 212-040-81-chloro-2,2-diSCHEMBL1722981-chloro-2,2-dimethyl-propaneAKOS009158972SY048171D89303

データベース識別子

CAS: 753-89-9
PubChem CID: 12956
DTXSID: DTXSID7061069
UNII: J3J2EQV2JR

物性

構造計算による物性

XLogP: 2.5
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 0
回転可能結合数: 1
重原子数: 6
形式電荷: 0
複雑度: 33.7

実験および物理化学的性質

Chemical ClassesOther Classes -> Halogenated Aliphatics, Saturated

SpringerMaterials PropertiesBoiling point

Physical DescriptionColorless liquid with a sweet odor; [Alfa Aesar MSDS]

物理化学的性質

融点: 20 °C · −20 °C(lit.)
沸点: 84 · 84-85 °C(lit.)
比重(密度): 0.866 g/mL · 0.866 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.4039(lit.)
闪点: 16 °F · 16 °F
貯蔵温度: 2 · Storage temp. 2-8°C
外見: 液体
比重: 0.866 · 0.866
色: 無色
水溶解度: 有機溶剤と混和します。水と混和しない。
BRN: 1730985 · 1730985
InChI: 1S/C5H11Cl/c1-5(2,3)4-6/h4H2,1-3H3
InChIKey: JEKYMVBQWWZVHO-UHFFFAOYSA-N
SMILES: CC(C)(C)CCl

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 6.4% (3 of 47) of reports.

Danger

H225 (93.6%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P270, P272, P280, P301+P317, P302+P352, P303+P361+P353, P321, P330, P333+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: Propane, 1-chloro-2,2-dimethyl-

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See 1-Chloropropane.

Hazard Classes and CategoriesFlam. Liq. 2 (93.6%)

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

安全データ

wgk: 2
tsca: TSCA listed
ridadr: UN 1993 3/PG 2
hs_code: 2903190090
risk_code: 11-22-43
消防法: 危-4-1-II
hazard_code: F,Xn
safety_code: 16-36/37
hazard_class: 3
packing_group: II

化学と産業

用途と製造

General Manufacturing InformationPropane, 1-chloro-2,2-dimethyl-: ACTIVE

応用分野

使用1-Chloro-2,2-dimethylpropane is used as a reactant in the SN2 reaction for alkyl chlorides with Cl-; IMOMO(Integrated MO MO) method for large systems.