1-Nitrobutane

HCID 12302CAS 52006-62-9

部分構造検索類似構造を探す

基本情報

標準SMILES: CCCC[N+](=O)[O-]
InChIKey: NALZTFARIYUCBY-UHFFFAOYSA-N
分子式: C4H9NO2
平均分子量: 103.12 g/mol
単同位体質量: 103.06332853

概要

1-nitrobutane is a colorless liquid. (NTP, 1992)

名称と識別子

優先名称: 1-Nitrobutane
IUPAC: 1-nitrobutane
英語名: 1-Nitrobutane
分子式: C4H9NO2
分子量: 103.12

名称と別名

1-NITROBUTANE627-05-4Butane, 1-nitro-CCRIS 30891-nitro-butaneNSC 3648EINECS 210-980-3BRN 1743017DTXSID8020967UNII-7R02589S2GAI3-001077R02589S2G

名称をさらに表示

4-01-00-00277 (Beilstein Handbook Reference)NSC-3648MFCD00007409nitrobutaneNSC36481-Nitrobutane, 98%NITROBUTANE, 1-n-C4H9NO2

データベース識別子

CAS: 52006-62-9、627-05-4
PubChem CID: 12302
DTXSID: DTXSID8020967
ChEMBL: CHEMBL1448549
ChEBI: CHEBI:138425
UNII: 7R02589S2G
EC Number: 210-980-3
Nikkaji: J1.695K

物性

構造計算による物性

XLogP: 1.5
極性表面積: 45.8 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: 2
重原子数: 7
形式電荷: 0
複雑度: 57.2

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitros, Aliphatic

SpringerMaterials PropertiesBoiling point

Density0.971 (NTP, 1992) - Less dense than water; will float

SolubilitySlightly soluble (NTP, 1992)

Boiling Point307 °F at 760 mmHg (NTP, 1992)

Vapor Pressure3.79 [mmHg]

物理化学的性質

比熱容量: 1.12 J/ · Cp(gas): 1.12 J/(g·K), at 25℃

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

DOT LabelFlammable Liquid

Fire HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Health HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Hazards SummaryHighly flammable; [CAMEO] May cause irritation; [MSDSonline] See Nitroethane.

Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic

Reactivity AlertsHighly Flammable

安全と保護具

Fire FightingExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill ResponseExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Isolation and EvacuationExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)