基本情報
- 標準SMILES
O=C(O)c1ccccc1Cl- InChIKey
IKCLCGXPQILATA-UHFFFAOYSA-N- 分子式
- C7H5ClO2
- 平均分子量
- 156.56 g/mol
- 単同位体質量
- 155.99780708
概要
Crystals or fine fluffy white powder. (NTP, 1992)
名称と識別子
- 優先名称
- 2-Chlorobenzoic Acid
- IUPAC
- 2-chlorobenzoic acid
- 現地名
- 2-クロロ安息香酸
- 英語名
- 2-Chlorobenzoic acid
- 分子式
- C7H5ClO2
- 分子量
- 156.57
名称と別名
名称をさらに表示
データベース識別子
- CAS
118-91-2、26264-09-5- PubChem CID
- 8374
- DTXSID
DTXSID4024771- ChEMBL
CHEMBL115243- ChEBI
CHEBI:30793- UNII
- 8P0867193V
- EC Number
- 204-285-4、247-558-3
- Nikkaji
- J26.900J
物性
構造計算による物性
- XLogP
- 2.1
- 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
- 136
実験および物理化学的性質
LogP
log Kow= 2.05
2.21
Density
1.544 at 68 °F (NTP, 1992) - Denser than water; will sink
1.544 AT 20 °C/4 °C
Solubility
less than 1 mg/mL at 68 °F (NTP, 1992)
SOL IN 900 PARTS COLD WATER; MORE SOL IN HOT WATER; FREELY SOL IN ALCOHOL, ETHER.
SOL IN ACETONE, BENZENE
SOLUBLE IN METHANOL
2087 mg/l at 25 °C in water
Melting Point
288 °F (NTP, 1992)
142 °C
Vapor Pressure
0.00066 [mmHg]
6.6X10-4 mm Hg at 25 °C (extrapolated)
Physical Description
Crystals or fine fluffy white powder. (NTP, 1992)
Solid; [Merck Index] White powder; [MSDSonline]
物理化学的性質
- 融点
- 138 · 138-140 °C (lit.)
- 沸点
- 285 °C · 285 °C
- 比重(密度)
- 1.544 · 1.544
- 蒸気圧
- 0.001 hPa · 0.001 hPa (25 °C)
- 屈折率
- 1.5812 · 1.5812 (estimate)
- 闪点
- 173 °C · 173 °C
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 900 · 冷水:可溶900部
- 酸解離定数(Pka)
- 2.92 · 2.92(at 25℃)
- 外見
- 粉
- 色
- ホワイトからオフホワイト
- PH
- 3.4 · 3.4 (0.2g/l, H2O, 20℃)
- 水溶解度
- 熱湯に溶ける
- Merck
- 14 · 14,2124
- BRN
- 907340 · 907340
- Henry's Law Constant
- 1.5 · 1.5×102 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- 安定性
- 安定、可燃性。強塩基、強酸化剤とは相容れない。
- InChI
- 1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
- InChIKey
- IKCLCGXPQILATA-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccccc1Cl
- CAS データベース
- 118 · 118-91-2(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Benzoic acid, 2-chloro-(118-91-2)
- EPAの化学物質情報
- o-Chlorobenzoic acid (118-91-2)
化学的性質
化学的特性2-chlorobenzoic acid is a white to pale cream crystals or powder, It is insoluble in water, 95% ethanol solution and toluene solution, soluble in methanol, anhydrous ethanol, ether, acetone and benzene.It is the intermediate of fungicide flubenthrinol, insecticide mirex and bollenuron, and acaricide tetrabenazine.
安全と法規制
GHS分類
GHS Classification
Warning
H302 (17.1%): 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 222 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
危険有害性情報
Regulatory Information
Chemical: Benzoic acid, 2-chloro-
Commission Regulation (EC) No 33/2008
Status: Active Update: 09-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/20016
2-Chlorobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard
Atmospheric Standards
This action promulgates standards of performance for equipment leaks of Volatile Organic Compounds (VOC) in the Synthetic Organic Chemical Manufacturing Industry (SOCMI). The intended effect of these standards is to require all newly constructed, modified, and reconstructed SOCMI process units to use the best demonstrated system of continuous emission reduction for equipment leaks of VOC, considering costs, non air quality health and environmental impact and energy requirements. Chlorobenzoic acid is produced, as an intermediate or final product, by process units covered under this subpart. /Chlorobenzoic acid/
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 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)
Wear rubber gloves, a mask, coveralls, a body shield and self-contained breathing apparatus. /Benzoic acid/
毒性情報
Environmental Fate
TERRESTRIAL FATE: If released to soil, o-chlorobenzoic acid is expected to biodegrade under both aerobic and anaerobic conditions although there may be a lengthy lag period before this process ensues(1-4). Its estimated Henry's Law constant, 3.88X10-8 atm-cu m/mol(5,SRC), and its extrapolated vapor pressure, 6.6X10-4 mm Hg at 25 °C(6) indicate that it is not expected to volatilize from either moist or dry soil, respectively, to the atmosphere(SRC). Estimated soil adsorption coefficients of 65 and 310(7-9,SRC) indicate that o-chlorobenzoic acid will display moderate to high mobility in soil(10). The pKa of o-chlorobenzoic acid, 2.89 at 25 °C(11), indicates that it will be found predominately dissociated in moist soil under the typical pH's found in the environment(SRC).
AQUATIC FATE: If released to water, o-chlorobenzoic acid is expected to biodegrade under both aerobic and anaerobic conditions although there may be a lengthy lag period before this process ensues(1,2,3). Its estimated Henry's Law constant, 6.5X10-8 atm cu m/mol(4,SRC), indicates that it is not expected to significantly volatilize from water to the atmosphere(SRC). The half-life for volatilization from a model river 1 m deep, flowing at 1 m/sec with a wind speed of 3 m/sec is 1180 days(5,SRC). Estimated soil adsorption coefficients of 65 and 310(5,6,7,SRC) indicate that o-chlorobenozic acid will not significantly adsorb to sediment and suspended organic matter(SRC). The pKa of o-chlorobenzoic acid, 2.89 at 25 °C(8), indicates that it will be found predominately dissociated in water under the typical pH's found in the environment(SRC). o-Chlorobenzoic acid may undergo direct photolytic degradation in water(9,SRC).
ATMOSPHERIC FATE: If released to the atmosphere, o-chlorobenzoic acid may undergo a gas-phase reaction with photochemically produced hydroxyl radicals. An estimated rate constant of 5.625X10-13 cu cm/molec-sec(1,SRC) translates to a half-life of 28.5 days for this process(SRC). The water solubility of o-chlorobenzoic acid, 2087 mg/L at 25 °C(2), indicates that it may undergo atmospheric removal by wet deposition processes(SRC).
Soil Adsorption/Mobility
Estimated soil adsorption coefficients of 65 and 310(1,SRC) obtained from o-chlorobenzoic acid's water solubility, 2087 mg/L at 25 °C(2), and octanol/water partition coefficient, 2.05(3), respectively, can be obtained using an appropriate regression equation. These values indicate that it will display moderate to high mobility in soil(4).
Artificial Pollution Sources
o-Chlorobenzoic acid is used as a preservative for glues and paints and as an intermediate in dye, fungicide, saccharin and agricultural chemicals manufacture(1-2). It may be released to the environment as a fugitive emission during its production, formulation or use(SRC). It may also enter the environment as a result of the chlorination of municipal wastewater(3).
Environmental Biodegradation
In a survey of standarized tests, o-chlorobenzoic acid was found to biodegrade in the coupled units test, the Zahn-Wellens test, the MITI test, the Sturm test, the OECD screening test and the trickling filter test but not in the closed bottle test or the AFNOR test(1-4). o-Chlorobenzoic acid was listed as a compound amenable to biodegradation under aerobic conditions(5). o-Chlorobenzoic acid at a concn of 100 mg/L underwent oxidation, as measured by oxygen uptake, when inoculated with microorganisms isolated from soil, compost, or mud obtained from a catalytic cracking plant waste lagoon(6). It underwent 100% removal after 96 hrs when incubated with a mixed microbial seed under aerobic conditions(7). o-Chlorobenzoic acid at a concn of 16 mg/L had a lag perod of 25 days when treated with wastewater sludge supernatant and 14-25 days when inoculated with soil; in the presence of glucose, complete disappearance of 8.4 mg/L o-chlorobenzoic acid was observed within 6 days with the wastewater inoculum(8).
o-Chlorobenzoic acid was found to biodegrade when incubated with an anaerobic river sediment after a lag period of 6 months; the lag period decreased to 2 mos when sediment from a river receiving industrial effluent was used(1). It underwent 16% theoretical gas production after a 14 day lag period when inoculated with a primary digester sludge under anaerobic conditions, time not stated(2). o-Chlorobenzoic acid displayed a 6 day lag period in a continuous flow-through bioreactor using a sewage sludge seed(3). Incubation of o-chlorobenzoic acid with a Niagara silt loam sample required >64 days for disappearance of substrate(4). o-Chlorobenzoic acid was listed as being degradation resistant using the Japanese MITI test(5,6).
Environmental Bioconcentration
Estimated bioconcentration factors of 8 and 21(SRC) obtained from o-chlorobenzoic acid's water solubility, 2087 mg/L at 25 °C(2), and octanol/water partition coefficient, 2.05(3), respectively, can be obtained using a appropriate regression equation. These values indicate that it will not significantly bionconcentrate in fish and aquatic organisms(SRC).
Volatilization from Water/Soil
The extrapolated vapor pressure of o-chlorobenzoic acid, 6.6X10-4 mm Hg at 25 °C(1) indicates that it is not expected to significantly volatilize from dry soil(SRC). Its estimated Henry's Law constant, 3.88X10-8 atm cu m/mol(2,SRC), indicates that it will not significantly volatilize from either water or moist soil(SRC). Based on this value, the estimated half-life for volalitilization from a model river 1 m deep, flowing at 1 m/sec and a wind speed of 3 m/sec is 1180 days(3,SRC).
Environmental Abiotic Degradation
IRRADIATION OF O-CHLOROBENZOIC ACID EITHER BY SUNLIGHT OR BY UV LIGHT DID NOT YIELD NEUTRAL OR ALKALINE PRODUCTS.
Laboratory irradiation of o-chlorobenzoic acid in deoxygenated water using a medium pressure mercury lamp produced o-hyroxybenzoic acid and benzoic acid(1). An estimated rate constant for the gas-phase reaction of o-chlorobenzoic acid with photochemically produced hydroxyl radicals of 5.625X10-13 cu cm/molec/sec(2,SRC)translates to a half-life of 28.5 days(SRC) using an average atmospheric hydroxyl radical concn of 5X10+5 molec/cu cm(2).
Probable Routes of Human Exposure
Occupational exposure to o-chlorobenzoic acid may occur by dermal contact during its production, formulation or use(SRC). Exposure to the general population may occur by ingestion of contaminated drinking water(SRC), as it has been detected in drinking water supplies(1).
Environmental Fate/Exposure Summary
o-Chlorobenzoic acid is an anthropogenic compound which may be released to the environment as a fugitive emission during its production, formulation or use as a perservative and chemical intermediate and may be formed and released during chlorination of wastewater. If released to soil, o-chlorobenzoic acid is expected to biodegrade under both aerobic and anaerobic conditions, although there may be a lengthy lag periods. It is not expected to significantly volatilize from either moist or dry soil to the atmosphere. o-Chlorobenzoic acid is expected to display moderate to high mobility in soil, and it will be found predominately in the dissociated form in moist soil under environmental conditions. If released to water, o-chlorobenzoic acid is expected to biodegrade under both aerobic and anaerobic conditions, although there may be a lengthy lag period. o-Chlorobenzoic acid may undergo direct photolytic degradation in water. It is not expected to significantly volatilize from water to the atmosphere, nor is it expected to significantly adsorb to sediment and suspended organic matter. o-Chlorobenzoic acid will be found predominately in the dissociated form in water under the typical pH's found in the environment. If released to the atmosphere, o-chlorobenzoic acid may undergo a slow gas-phase reaction with photochemically produced hydroxyl radicals with an estimated half-life of 28.5 days. o-Chlorobenzoic acid may also undergo atmospheric removal by wet deposition processes. Occupational exposure to o-chlorobenzoic acid may occur by dermal contact during its production, formulation or use. The general population may be exposed to o-chlorobenzoic acid by the ingestion of contaminated drinking water. (SRC)
法規制情報
Atmospheric Standards
This action promulgates standards of performance for equipment leaks of Volatile Organic Compounds (VOC) in the Synthetic Organic Chemical Manufacturing Industry (SOCMI). The intended effect of these standards is to require all newly constructed, modified, and reconstructed SOCMI process units to use the best demonstrated system of continuous emission reduction for equipment leaks of VOC, considering costs, non air quality health and environmental impact and energy requirements. Chlorobenzoic acid is produced, as an intermediate or final product, by process units covered under this subpart. /Chlorobenzoic acid/
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DG4976000
- 毒性
- LD50 orally in Rabbit: 2465 mg/kg
- hs_code
- 29163900
- risk_code
- 36-36/37/38
- 化審法
- (3)-62, (3)-1424
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-37/39
- 自然発火温度
- 530 °C
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- ストレージクラス
- 11 - Combustible Solids
- 有毒物質データの
- 118-91-2(Hazardous Substances Data)
化学と産業
薬理情報
用途と製造
Uses
Used as a preservative (glues and paints) and intermediate (dyes, fungicides, and pharmaceuticals); [HSDB]
Painting (Pigments, Binders, and Biocides) [Category: Paint]
PRESERVATIVE FOR GLUES, PAINTS; INTERMEDIATE IN MFR OF FUNGICIDES & DYES
CHEM INT FOR THIOSALICYLIC ACID
CHEM INT FOR THIORIDAZINE (HUMAN TRANQUILIZER)
CHEM INT FOR 3-CHLORODIPHENYLAMINE
U.S. Imports
(1979) 1.57X10+7 GRAMS (PRINCPL CUSTMS DISTS)
(1981) 4.68X10+7 GRAMS (PRINCPL CUSTMS DISTS)
U.S. Production
(1978) PROBABLY GREATER THAN 2.27X10+6 GRAMS
(1979) PROBABLY GREATER THAN 4.54X10+6 GRAMS
応用分野
用途有機合成原料(農薬、医薬、染料)。
説明2-Chlorobenzoic acid is an organic compound with the formula ClC6H4CO2H. It is one of three isomeric chlorobenzoic acids, the one that is the strongest acid. This white solid is used as a precursor to a variety of drugs, food additives, and dyes.
使用2-Chlorobenzoic acid was used to study the degradation of 2-bromobenzoic acid by Pseudomonas aeruginosa.
一般的な説明Crystals or fine fluffy white powder.
調製方法
製造方法It is prepared by the oxidation of 2-chlorotoluene. The laboratory scale reaction employs potassium permanganate. Alternatively it arises by the hydrolysis of α,α,α-trichloro-2-toluene.The chloride is readily replaced by ammonia to 2-aminobenzoic acid. At elevated temperature it decarboxylates.
純化方法Crystallise the acid successively from glacial acetic acid, aqueous EtOH, and pet ether (b 60-80o). Other solvents include hot water or toluene (ca 4mL/g). The crude material can be initially purified by dissolving 30g in 100mL of hot water containing 10g of Na2CO3, boiling with 5g of charcoal for 15minutes, then filtering and adding 31mL of 1:1 aqueous HCl. The precipitate is washed with a little water and dried at 100o. [Beilstein 9 IV 956.]
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: 2-chlorobenzoic acid is a monochlorobenzoic acid having the chloro group at the 2-position. It has a role as a plant hormone and a plant metabolite. It is a monochlorobenzoic acid and a 2-halobenzoic acid. It is a conjugate acid of a 2-chlorobenzoate.
関連反応
関連ノート
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