기본 정보
- 표준 SMILES
Cc1c(C(=O)O)cccc1[N+](=O)[O-]- InChIKey
YPQAFWHSMWWPLX-UHFFFAOYSA-N- 분자식
- C8H7NO4
- 평균 분자량
- 181.15 g/mol
- 단동위원소 질량
- 181.0375077
개요
2-methyl-3-nitrobenzoic acid appears as fine needles or light beige powder. (NTP, 1992)
이름 및 식별자
- 우선 이름
- 2-Methyl-3-nitrobenzoic acid
- IUPAC
- 2-methyl-3-nitrobenzoic acid
- 영어명
- 2-Methyl-3-nitrobenzoic acid
- 분자식
- C8H7NO4
- 분자량
- 181.15
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
1975-50-4- PubChem CID
- 16096
- DTXSID
DTXSID7025637- ChEMBL
CHEMBL1487536- UNII
- 0SI17D349B
- EC Number
- 217-826-4
- Nikkaji
- J199.793I
물성
구조 계산 물성
- XLogP
- 1.6
- 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
물리화학적 성질
- 녹는점
- 182 · 182-184 °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
- powder to crystal
- 산도 계수 (pKa)
- 3.03 · 3.03±0.20(Predicted)
- 색상
- White to Light red to Green
- 수용성
- 22 · 22&C에서 <0.1g/100mL
- BRN
- 2050096 · 2050096
- Henry's Law Constant
- 2.2 · 2.2×103 mol/(m3Pa) at 25℃, Abraham and Jr. (2019)
- InChI
- InChI=1S/C8H7NO4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3,(H,10,11)
- InChIKey
- YPQAFWHSMWWPLX-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC([N+]([O-])=O)=C1C
- EPA
- 2 · 2-Methyl-3-nitrobenzoic acid (1975-50-4)
화학적 성질
white crystal powder
안전 및 규제
GHS 분류
GHS Classification
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.
유해성 정보
Reactivity Profile
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.
안전 및 보호
First Aid
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
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.
Personal Protective Equipment (PPE)
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
- 29163900
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xi,Xn
- safety_code
- 26-36-36/37/39-22
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
응용 분야
용도2-Methyl-3-nitrobenzoic acid was used as starting reagent in the synthesis of methyl 2-methyl-3-nitrobenzoate and 2,3-unsubstituted indoles.
일반 설명Fine needles or light beige powder.
상·하류 제품 정보
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하류 제품
공급사50 곳
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