5-Methyl-2-nitrobenzoic acid

HCID 18371CAS 3113-72-2

기본 정보

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 물성

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

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

화학적 성질

off-white crystalline powder

안전 및 규제

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.

Air and Water ReactionsInsoluble in water.

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

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.

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
武汉科美沃化工有限公司+86-2785736489 +8618171418573 · [email protected]

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