기본 정보
- 표준 SMILES
Cc1ccccc1C(=O)O- InChIKey
ZWLPBLYKEWSWPD-UHFFFAOYSA-N- 분자식
- C8H8O2
- 평균 분자량
- 136.15 g/mol
- 단동위원소 질량
- 136.0524295
개요
O-toluic acid appears as pale yellow crystals or off-white flaky solid. (NTP, 1992)
이름 및 식별자
- 우선 이름
- 2-Methylbenzoic acid
- IUPAC
- 2-methylbenzoic acid
- 영어명
- o-Toluic acid
- 분자식
- C8H8O2
- 분자량
- 136.14792
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
118-90-1、25567-10-6- PubChem CID
- 8373
- DTXSID
DTXSID6026161- ChEMBL
CHEMBL114957- ChEBI
CHEBI:36632- UNII
- 9NR3033Y0U
- EC Number
- 204-284-9、247-107-0
- Nikkaji
- J10.074I
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 131
실험 및 물리화학적 성질
LogP
2.46
2.18
Solubility
less than 1 mg/mL at 66 °F (NTP, 1992)
1.18 mg/mL at 25 °C
Melting Point
225 to 226 °F (NTP, 1992)
103.7 °C
Physical Description
O-toluic acid appears as pale yellow crystals or off-white flaky solid. (NTP, 1992)
Pale yellow or off-white solid; [CAMEO] White to pale cream crystalline powder with an aromatic odor; [Alfa Aesar MSDS]
Solid
물리화학적 성질
- 녹는점
- 103.7 °C · 103.7 °C
- 끓는 점
- 259 °C · 259 °C
- 밀도
- 1.151 · 1.151±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 3.95 · 3.95±0.25(Predicted)
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 25.3% (40 of 158) of reports.
Warning
H302 (11.4%): 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 158 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzoic acid, 2-methyl-
Status: Active Update: 11-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24928
2-Methylbenzoic acid: Does not have an individual approval but may be used under an appropriate group standard
Reactivity Profile
O-TOLUIC ACID is a 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. Even "insoluble" carboxylic acids may absorb enough water from the air and dissolve sufficiently in it to corrode or dissolve iron, steel, and aluminum parts and containers. Carboxylic acids, like other acids, react with cyanide salts to generate gaseous hydrogen cyanide. The reaction is slower for dry, solid carboxylic acids. Insoluble carboxylic acids react with solutions of cyanides to cause the release of gaseous hydrogen cyanide. Flammable and/or toxic gases and heat are generated by the reaction of carboxylic acids with diazo compounds, dithiocarbamates, isocyanates, mercaptans, nitrides, and sulfides. Carboxylic acids, especially in aqueous solution, also react with sulfites, nitrites, thiosulfates (to give H2S and SO3), dithionites (SO2), to generate flammable and/or toxic gases and heat. Their reaction with carbonates and bicarbonates generates a harmless gas (carbon dioxide) but still heat. Like other organic compounds, carboxylic acids can be oxidized by strong oxidizing agents and reduced by strong reducing agents. These reactions generate heat. A wide variety of products is possible. Like other acids, carboxylic acids may initiate polymerization reactions; like other acids, they often catalyze (increase the rate of) chemical reactions. This chemical is incompatible with strong oxidizers. (NTP, 1992)
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, 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.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is stored, weighed and diluted, wear an 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)
화학 및 산업
약리 정보
용도 및 제조
Uses
Used as a bacteriostat; [NTP]
Using Disinfectants or Biocides [Category: Clean]
General Manufacturing Information
Benzoic acid, 2-methyl-: ACTIVE
Benzoic acid, methyl-: INACTIVE
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