基本情報
- 標準SMILES
Cc1ccccc1C(=O)O- InChIKey
ZWLPBLYKEWSWPD-UHFFFAOYSA-N- 分子式
- C8H8O2
- 平均分子量
- 136.15 g/mol
- 単同位体質量
- 136.0524295
概要
O-toluic acid appears as pale yellow crystals or off-white flaky solid. (NTP, 1992)
名称と識別子
- 優先名称
- 2-Methylbenzoic acid
- IUPAC
- 2-methylbenzoic acid
- 英語名
- o-Toluic acid
- 分子式
- C8H8O2
- 分子量
- 136.14792
名称と別名
名称をさらに表示
データベース識別子
- 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
物性
構造計算による物性
- XLogP
- 2.5
- 極性表面積
- 37.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 131
実験および物理化学的性質
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
物理化学的性質
- 融点
- 103.7 °C · 103.7 °C
- 沸点
- 259 °C · 259 °C
- 比重(密度)
- 1.151 · 1.151±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 3.95 · 3.95±0.25(Predicted)
安全と法規制
GHS分類
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.
危険有害性情報
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)
安全と保護具
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)
化学と産業
薬理情報
用途と製造
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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