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5-Methyl-2-nitrobenzoic acid

HCID 18371
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
3113-72-2
표준 SMILES
Cc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIKey
QRRSIFNWHCKMSW-UHFFFAOYSA-N
분자식
C8H7NO4
평균 분자량
181.15 g/mol
단동위원소 질량
181.0375077

개요

Crystals or very light yellow solid. (NTP, 1992)

이름 및 식별자

우선 이름
5-Methyl-2-nitrobenzoic acid
IUPAC
5-methyl-2-nitrobenzoic acid
영어명
5-Methyl-2-nitrobenzoic acid
분자식
C8H7NO4
분자량
181.15

이름 및 동의어

5-Methyl-2-nitrobenzoic acid3113-72-22-Nitro-5-methylbenzoic acidBenzoic acid, 5-methyl-2-nitro-3-Methyl-6-nitrobenzoic acid6-Nitro-m-toluic acidm-Toluic acid, 6-nitro-EINECS 221-481-5NSC 38067UNII-M9473083XHNSC-38067M9473083XH
이름 더 보기
RMA-76Fluralaner-0295-Methyl-2-nitrobenz6-nitro-p-toluic acidFluralaner Impurity 505-Methyl-2-nitrobenzoic6-NITRO-M-TOLUYLIC ACID5-methyl-2-nitro-benzoicaci
DTXSID1025643METHYL-2-NITROBENZOIC ACID, 5-RefChem:103124DTXCID105643221-481-5InChI=1/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11QRRSIFNWHCKMSW-UHFFFAOYSA-NMFCD00007368

데이터베이스 식별자

CAS
3113-72-2
PubChem CID
18371
DTXSID
DTXSID1025643
UNII
M9473083XH
EC Number
221-481-5
Nikkaji
J897D

물성

구조 계산 물성보충 중

XLogP
2.4
극성 표면적
83.1 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
4
회전 가능 결합 수
1
무거운 원자 수
13
형식 전하
0
복잡도
223

실험 및 물리화학적 성질

LogP1.63
Solubilityless than 1 mg/mL at 70 °F (NTP, 1992)
Melting Point273 to 277 °F (NTP, 1992)
Physical DescriptionCrystals or very light yellow solid. (NTP, 1992)

물리화학적 성질

녹는점
134 · 134-136 °C (lit.)
끓는 점
314.24 °C · 314.24°C (rough estimate)
밀도
1.4283 · 1.4283 (rough estimate)
굴절률
1.5468 · 1.5468 (estimate)
저장 조건
Sealed in dry,Room Temperature
물리적 상태
분말 또는 결정성 분말
산도 계수 (pKa)
2.21 · 2.21±0.25(Predicted)
색상
흰색에서 노란색으로
수용성
4.7 g/L · 4.7g/L(20℃)
BRN
1959031 · 1959031
안정성
안정적인. 강한 산화제와 호환되지 않습니다.
InChI

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Warning

H302 (22.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

DOT LabelPoison
Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Reactive GroupAcids, Carboxylic
Reactivity Profile · 1건

5-METHYL-2-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.

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 5-methyl-2-nitro-: INACTIVE

응용 분야

용도5-Methyl-2-nitrobenzoic acid is used in the preparation of methyl-N-(5-methyl-2-nitrophenyl) carbamate.

일반 설명Crystals or very light yellow solid.

상·하류 제품 정보

상류 원료

Benzoic acid, 3-methyl-2,6-dinitro-3-Methyl-2-nitrobenzoic acid3-Methyl-4-nitrobenzoic acid메타-톨루일산

하류 제품

2-Iodo-5-methylbenzoic acid2-Amino-5-methylbenzamide2-아미노-5-메틸-벤조니트릴1-(5-브로모메틸-2-니트로-페닐)-에타논5-메틸-2-니트로벤질알코올(2-브로모메틸)-4-메틸-1-니트로벤젠

관련 반응

56건
반응 기록 만들기
HRID 12126 반응식
HRID 12126반응물로uspto-grants-2010_06
HRID 12153 반응식
HRID 12153반응물로uspto-grants-2010_06
HRID 44235 반응식
HRID 44235반응물로uspto-grants-2013_09
HRID 156061 반응식
HRID 156061반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 221314 반응식
HRID 221314반응물로uspto-grants-2012_06
HRID 274590 반응식
HRID 274590반응물로uspto-grants-1995_02
HRID 346582 반응식
HRID 346582반응물로uspto-grants-2007_02
HRID 383402 반응식
HRID 383402반응물로uspto-grants-2013_02
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화합물 노트

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InChI=1S/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
QRRSIFNWHCKMSW-UHFFFAOYSA-N
SMILES
C(O)(=O)C1=CC(C)=CC=C1[N+]([O-])=O
EPA
5 · 5-Methyl-2-nitrobenzoic acid (3113-72-2)

화학적 성질

off-white crystalline powder

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (22.2%)

안전 및 보호

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

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 · 1건

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol 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 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated 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) · 1건

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)

안전 데이터

wgk
3
tsca
TSCA listed
HS 번호
29163990
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36/37/39-37
스토리지 클래스
11 - Combustible Solids