6-Methyl-2-nitrobenzoic acid

RARECHEM AL BO 0232 · 6-NITRO-O-TOLUIC ACID · Methyl-6-nitrobenzoic · 2-Carboxy-3-nitrotoluene · 2-Methyl-nitrobenzoic Acid · 2-Methyl-6-nitrobenzoicAci · 2-NITRO-6-METHYLBENZOIC ACID · 6-Nitro-2-methylbenzoic acid

https://huagongshe.com/ko/chemical/16097

식별자 및 물리적 특성

CAS No.	13506-76-8
분자식	C8H7NO4
평균 분자량	181.15 g/mol
단동위원소 질량	181.0375077 g/mol
SMILES	Cc1cccc([N+](=O)[O-])c1C(=O)O
InChIKey	CCXSGQZMYLXTOI-UHFFFAOYSA-N
PubChem CID	16097
ChEMBL	CHEMBL1300395
EC No.	236-833-3
DTXSID	DTXSID7025639

화학 및 물리적 성질

XLogP	0.8
극성 표면적	83.1
수소 결합 공여자 수	1
수소 결합 수용자 수	4
회전 가능 결합 수	1
무거운 원자 수	13
형식 전하	0
복잡도	223
용해도	less than 1 mg/mL at 68 °F (NTP, 1992)DMSO및메탄올에 용해됨
녹는점	309 to 313 °F (NTP, 1992)153-157 °C (lit.)
Physical Description	2-methyl-6-nitrobenzoic acid appears as pale yellow needles or tan powder. (NTP, 1992)
끓는 점	314.24°C (rough estimate)
밀도	1.4283 (rough estimate)
굴절률	1.5468 (estimate)
저장 조건	Sealed in dry,Room Temperature
물리적 상태	고체
pKa(산도 계수)	pK1:1.87 (25°C)
색상	옅은 노랑
BRN	2050804
InChI	InChI=1S/C8H7NO4/c1-5-3-2-4-6(9(12)13)7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey	CCXSGQZMYLXTOI-UHFFFAOYSA-N
SMILES	C(O)(=O)C1=C([N+]([O-])=O)C=CC=C1C
EPA	2-Methyl-6-nitrobenzoic acid (13506-76-8)

화학적 성질

light orange to yellow-brown crystalline powder

안전 및 규제

GHS 분류	WarningH315 (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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
운송 라벨(DOT)	Poison
화재 위험	Flash point data for this chemical are not availablehowever, it is probably combustible. (NTP, 1992)
건강 유해성	Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
반응성 그룹	Acids, Carboxylic
Reactivity Profile	2-METHYL-6-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 waterthose 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.
Air and Water Reactions	Insoluble in water.
Hazard Classes and Categories	Skin Irrit. 2 (100%)
소화	Fires involving this chemical can be controlled with a dry chemical, carbon dioxide, or Halon extinguisher. (NTP, 1992)
응급 처치	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.

용도

2-Methyl-nitrobenzoic acid acts as herbicide due to the anthranilic acid moiety within the substructure.

일반 설명

Pale yellow needles or tan powder.