2-メチル-3-ニトロ安息香酸

2-Methyl-3-nitrobenzoic acid

HCID 16096CAS 1975-50-4

基本情報

標準SMILES
Cc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIKey
YPQAFWHSMWWPLX-UHFFFAOYSA-N
分子式
C8H7NO4
平均分子量
181.15 g/mol
単同位体質量
181.0375077

概要

2-methyl-3-nitrobenzoic acid appears as fine needles or light beige powder. (NTP, 1992)

名称と識別子

優先名称
2-Methyl-3-nitrobenzoic acid
IUPAC
2-methyl-3-nitrobenzoic acid
現地名
2-メチル-3-ニトロ安息香酸
英語名
2-Methyl-3-nitrobenzoic acid
分子式
C8H7NO4
分子量
181.15

名称と別名

2-METHYL-3-NITROBENZOIC ACID1975-50-43-Nitro-o-toluic acidBenzoic acid, 2-methyl-3-nitro-3-nitro-2-methylbenzoic acidDTXSID7025637EINECS 217-826-40SI17D349BDTXCID405637METHYL-3-NITROBENZOIC ACID, 2-RefChem:475383o-Toluic acid, 3-nitro-
名称をさらに表示
2-メチル-3-ニトロ安息香酸3-ニトロ-2-メチル安息香酸3-ニトロ-o-トルイル酸2メチル3ニトロ安息香酸2‐メチル‐3‐ニトロ安息香酸AKOS BB-95423-Nitro-2-Toluic AcidLenalidomide Impurity 263-nitro-2-Methyl benzoate2-methyl-3-nitro-benzoicaci2-methyl-3-nitrobenzic acid
BENZOIC ACID, 2-METHYL-3-NITRO217-826-4MFCD000071602-methyl-3-nitro-benzoic acid3-Nitro-2-methyl benzoic acidLenalidomide Impurity 422-Methyl-3-nitrobenzoicacidUNII-0SI17D349B

データベース識別子

CAS
1975-50-4
PubChem CID
16096
DTXSID
DTXSID7025637
ChEMBL
CHEMBL1487536
UNII
0SI17D349B
EC Number
217-826-4
Nikkaji
J199.793I

物性

構造計算による物性

XLogP
1.6
極性表面積
83.1 Ų
水素結合供与体数
1
水素結合受容体数
4
回転可能結合数
1
重原子数
13

実験および物理化学的性質

LogP2.16
Solubilityless than 1 mg/mL at 72 °F (NTP, 1992)
Melting Point360 to 363 °F (NTP, 1992)
Physical Description2-methyl-3-nitrobenzoic acid appears as fine needles or light beige powder. (NTP, 1992)

物理化学的性質

融点
182 · 182-184 °C (lit.)
沸点
314.24 °C · 314.24°C (rough estimate)
比重(密度)
1.4283 · 1.4283 (rough estimate)
屈折率
1.5468 · 1.5468 (estimate)
貯蔵温度
Sealed in dry,Room Temperature
外見
powder to crystal

化学的性質

化学的特性white crystal powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, 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.

危険有害性情報

Regulatory InformationBenzoic acid, 2-methyl-3-nitro-: Does not have an individual approval but may be used under an appropriate group standard
DOT LabelPoison
Fire HazardsFlash point data for this chemical is not available. It is probably combustible. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Reactive GroupAcids, Carboxylic
Reactivity Profile · 1 件

2-METHYL-3-NITROBENZOIC ACID is a nitrated carboxylic acid. Carboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt. Carboxylic acids with six or fewer carbon atoms are freely or moderately soluble in water; those with more than six carbons are slightly soluble in water. Soluble carboxylic acid dissociate to an extent in water to yield hydrogen ions. The pH of solutions of carboxylic acids is therefore less than 7.0. Many insoluble carboxylic acids react rapidly with aqueous solutions containing a chemical base and dissolve as the neutralization generates a soluble salt. Carboxylic acids in aqueous solution and liquid or molten carboxylic acids can react with active metals to form gaseous hydrogen and a metal salt. Such reactions occur in principle for solid carboxylic acids as well, but are slow if the solid acid remains dry.

安全と保護具

Fire FightingFires involving this compound can be controlled with a dry chemical, carbon dioxide, or Halon extinguisher. (NTP, 1992)
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 Response · 1 件

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
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)

安全データ

wgk
3
tsca
TSCA listed
hs_code
29163900
risk_code
36/37/38-20/21/22
化審法
(3)-4284
hazard_code
Xi,Xn

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 2-methyl-3-nitro-: INACTIVE
応用分野 · 3 件

用途有機合成原料。

使用2-Methyl-3-nitrobenzoic acid was used as starting reagent in the synthesis of methyl 2-methyl-3-nitrobenzoate and 2,3-unsubstituted indoles.

一般的な説明Fine needles or light beige powder.

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関連反応

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