2-メチル-2-ニトロ-1-プロパノール

2-Methyl-2-nitro-1-propanol

HCID 6442

ノート反応

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基本情報

CAS: 76-39-1
標準SMILES: CC(C)(CO)[N+](=O)[O-]
InChIKey: MVGJRISPEUZYAQ-UHFFFAOYSA-N
分子式: C4H9NO3
平均分子量: 119.12 g/mol
単同位体質量: 119.05824315

名称と識別子

優先名称: 2-Methyl-2-nitro-1-propanol
IUPAC: 2-methyl-2-nitropropan-1-ol
現地名: 2-メチル-2-ニトロ-1-プロパノール
英語名: 2-Methyl-2-nitropropan-1-ol
分子式: C4H9NO3
分子量: 119.12

名称と別名

2-METHYL-2-NITRO-1-PROPANOL76-39-12-Methyl-2-nitropropan-1-ol1-Propanol, 2-methyl-2-nitro-2-Methyl-2-nitropropanol2-Nitro-2-methylpropanol2-Nitro-2-methyl-1-propanolDTXSID8026436HSDB 5213EINECS 200-957-6RGG97AOX42NSC 17676

名称をさらに表示

2-メチル-2-ニトロ-1-プロパノール2-ニトロ-2-メチル-1-プロパノール2-ニトロイソブタノール2-メチル-2-ニトロプロパン-1-オール2-methyl-2-nitro-1-propano2-NITROISOBUTANOLMethylnitropropanolmethyl-2nitro-2propanol

AI3-02258NSC-17676DTXCID7064362-METHYL-2-NITROPROPAN-1-OL [HSDB]2Methyl2nitropropanol2Nitro2methylpropanol2Methyl2nitro1propanol2Methyl2nitropropan1ol

データベース識別子

CAS: 76-39-1
PubChem CID: 6442
DTXSID: DTXSID8026436
ChEMBL: CHEMBL3187854
UNII: RGG97AOX42
EC Number: 200-957-6
Nikkaji: J2.820G

物性

構造計算による物性

XLogP: -0.1
極性表面積: 66.1 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 8
形式電荷: 0
複雑度: 93.9

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitros, Aliphatic

SpringerMaterials PropertiesFusion temperature

Vapor Pressure0.09 [mmHg]

Physical Description · 2 件

Liquid

Colorless solid; [CHEMINFO]

物理化学的性質

融点: 86 · 86-89 °C(lit.)
沸点: 94 · 94-95 °C10 mm Hg(lit.)
比重(密度): 1.0765 · 1.0765 (estimate)
屈折率: 1.4413 · 1.4413 (estimate)
酸解離定数(Pka): 13.79 · 13.79±0.10(Predicted)
InChI: InChI=1S/C4H9NO3/c1-4(2,3-6)5(7)8/h6H,3H2,1-2H3
InChIKey: MVGJRISPEUZYAQ-UHFFFAOYSA-N
SMILES: C(O)C(C)([N+]([O-])=O)C
NISTの化学物質情報: 1 · 1-Propanol, 2-methyl-2-nitro-(76-39-1)
EPAの化学物質情報: 1 · 1-Propanol, 2-methyl-2-nitro- (76-39-1)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 57 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: 1-Propanol, 2-methyl-2-nitro-

1-Propanol, 2-methyl-2-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Propanol, 2-methyl-2-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 19-07-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20133

Hazards SummaryA severe eye irritant (rabbits); Causes ataxia, respiratory depression, and hematuria after oral lethal doses in rats; [RTECS] A strong eye irritant, based on animal studies; [eChemPortal: HPVIS] May cause irritation; [MSDSonline]

Hazard Classes and CategoriesAcute Tox. 4 (100%)

毒性情報

Adverse EffectsNeurotoxin - Other CNS neurotoxin

安全データ

wgk: 3
tsca: TSCA listed
rtecs: UB8575000
消防法: 危-5-II
有毒物質データの: 76-39-1(Hazardous Substances Data)

化学と産業

用途と製造

UsesUsed in adhesives to bond tire cords; [Ullmann]

U.S. Production2023: 47,154,974 lb

Industry UsesIntermediate

General Manufacturing Information · 2 件

All Other Basic Organic Chemical Manufacturing

1-Propanol, 2-methyl-2-nitro-: ACTIVE

調製方法

純化方法Distil it under vacuum and/or crystallise it from pet ether or MeOH. [Astle & Abbott J Org Chem 21 1229 1956, Kambe & Yasuda Bull Soc Chem Jpn 41 1444 1968, Beilstein 1 H 378, 1 III 1546, 1 IV 1604.]