benzoic acid

• ChemBase编号: 3440
• 分子式: C7H6O2
• 平均质量: 122.12134
• 单一同位素质量: 122.03677943
• SMILES: OC(=O)c1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1
• InChI: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
• InChIKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzoic acid
• IUPAC传统名: benzoic acid
• 别名: 熔点标准品 121-123°C; 苯甲酸; Mettler-Toledo® 校准物质 ME 18555，苯甲酸; 苯甲酸, ACS; 苯甲酸; O-甲胲 盐酸盐; 甲氧基胺 盐酸盐; 甲氧胺盐酸盐; 甲氧胺 盐酸盐; Melting point standard 121-123°C; Benzoic Acid; Mettler-Toledo® Calibration substance ME 18555, Benzoic acid; Benzoic acid, ACS; Benzenecarboxylic acid; BENZOIC ACID FREE ACID; BENZOIC ACID ACS REAGENT GRADE; Benzoic acid; Benzoic acid; Carboxybenzene; E210; Dracylic acid; Acidum benzoicum; U - Methoxyamine hydrochloride; Benzoic acid 99.5+%

登记号

• CAS号: 593-56-6; 65-85-0
• EC号: 200-618-2
• MDL号: MFCD00002398
• Beilstein号: 636131
• 默克索引号: 141091
• PubChem SID: 24859861; 24850906; 24886630; 24900869; 24854555; 24846920; 24847571; 24900868; 24871516; 160966879; 46504911; 24866769; 24859857
• PubChem CID: 243
• CHEBI ID: 30746
• CHEMBL: 541
• Chemspider ID: 238
• DrugBank ID: DB03793
• FEMA编号: 2131
• Gmelin ID: 2946
• KEGG ID: D00038
• 医学主题词(MeSH): benzoic+acid
• 美国药典/FDA物质标识码: 8SKN0B0MIM
• 维基百科标题: Benzoic_acid
• 欧洲委员会编号: 21
• Flavis Number: 8.021
• E编码: E210

理论计算性质

JChem

• Acid pKa: 4.0752335
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.19342963
• LogD (pH = 7.4): -1.4835135
• Log P: 1.6308287
• 摩尔折射率: 33.3142 cm^3
• 极化性: 12.654471 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.72
• LOG S: -1.24
• 溶解度: 7.08e+00 g/l

分子性质

理化性质

• 溶解度: 2.9 g/L in water
• 外观: Colorless crystalline solid; Cryst.; Crystalline
• 熔点: 121-123 °C (±0.3°C); 121-124°C; 121-125 °C(lit.); 122 °C; 122.41°C (source)
• 沸点: 132-133 °C/10 mmHg; 249 °C(lit.); 249.2°C; 249°C; 250 °C at 1013 hPa
• 闪点: 121 °C; 121.1°C; 121.5°C (250.7°F); 121°C(250°F); 249.8 °F
• 自燃点: 1061 °F; 570°C (1058°F); 574 °C at 1013 hPa
• 密度: 1.27 g/cm^3; 1.32; 1.321 g/cm^3 at 20 °C
• 折射率: 1.5397
• 蒸汽压: .0011 hPa at 20 °C; 10 mmHg ( 132 °C)
• 蒸汽密度: 4.2 (air = 1); 4.21 (vs air)
• pKa: 4.202
• 转变温度: solidification point 121-124 °C; solidification point 122-123 °C
• pH值: 3-5 (20 °C, 0.1%)
• 感官: balsam

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Harmful
• RTECS编号: DG0875000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); X; 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3077
• 德国WGK号: 1
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3; III
• 澳大利亚Hazchem: 2X
• 危险公开号: 22-36/37; 37-41; R:22-36/37/38-58
• 安全公开号: 26-36; 26-39; R; S:25-26-29-36/37/39-61
• 欧盟危险货物分类: M7
• 欧盟危险识别号(EUHIN): 13
• 美国ERG指导号: 171
• TSCA收录: 是
• 欧盟危险品索引: Not listed
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• 主要危害: Irritant
• NFPA704:
  

  1

  2

  0
• GHS危险声明: H302-H319-H335; H318-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P280F-P305+P351+P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (175.300); FDA 21 CFR (177.1390); FDA 21 CFR (184.1021)

药理学性质

• 作用靶点: Others
• 过敏源: no known allergens

产品相关信息

• 纯度: ≥99%; ≥99.0% (T); ≥99.5%; ≥99.5% (T); ≥99.9% (alkalimetric); 95+%; 99%; 99.5% min; 99.5-100.5% (alkalimetric)
• 级别: ACS; ACS reagent; analytical standard; FG; for the calibration of the thermosystem 900; Halal; Kosher; natural; NI; Ph Eur; puriss. p.a.; purum; REAGENT; ReagentPlus®; SAJ first grade; SAJ special grade; TraceCERT®
• 成盐信息: Free Base
• 包装: ampule of 1000 mg
• 适用性: complies for appearance of solution; complies for reaction against H2SO4; meets USP testing specifications
• 燃烧残渣: ≤0.005%; ≤0.005% (as SO4); ≤0.05%; ≤0.05% (as SO4)
• 简要说明: qNMR Standard for organic solvents (8.2-7.4 ppm)
• 杂质: ≤0.0005% heavy metals (as Pb); ≤0.002% S compounds; ≤0.002% S-compounds (as S); ≤0.002% sulfur compounds (as S); ≤0.005% CH3OH insol.; ≤0.005% halogen compounds (as Cl); ≤0.005% halogenated compounds (as Cl); ≤0.005% insoluble in methanol; ≤0.03% halogen compounds (as Cl); ≤0.7% water (Karl Fischer); MnO4- reducers, passes test; oxidisable impurities, in accordance; oxidisable substances, complies; readily oxidisable substances, in accordance; residual solvents, complies
• 痕量阳离子: As: ≤3 mg/kg; Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤10 mg/kg; Cu: ≤5 mg/kg; Fe: ≤2 mg/kg; Fe: ≤5 mg/kg; heavy metals (as Pb): ≤5 ppm; Hg: ≤1 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤100 mg/kg; Ni: ≤5 mg/kg; Pb: ≤2 mg/kg; Pb: ≤5 mg/kg; Zn: ≤20 mg/kg; Zn: ≤5 mg/kg
• 痕量阴离子: chloride (Cl-): ≤0.005%; sulfate (SO42-): ≤20 mg/kg
• 有效期: (limited shelf life, expiry date on the certificate and label); (limited shelf life, expiry date on the label)
• 干燥失重: ≤0.5% loss on drying, 3 h (via H2SO4)
• 提纯方法: sublimation
• 品质说明: certified by BAM according to ISO 17025; for calorimetrical determination (approx. 26460 J/g); meets analytical specification of Ph. Eur., BP, USP, FCC, E210; traceable to primary standards (LGC)
• 药典: testing & handling conforms to Pharmacopeia
• Pharmacopeia Traceability: traceable to USP 1055002
• 线性分子式: C6H5COOH

详细说明

MP Biomedicals - 02191412

ACS Reagent Grade

MP Biomedicals - 02100908

Free Acid
Crystalline
Purity: 99%

DrugBank - DB03793

• Drug Groups: experimental
• Description: A fungistatic compound that is widely used as a food preservative. It is conjugated to GLYCINE in the liver and excreted as hippuric acid. [PubChem]

Sigma Aldrich - 12353

Analysis Note
精确浓度、有效期以及认证的详细信息请见每个包装内的证书和认证报告。含量和有效期见标签。

Sigma Aldrich - 06185

Analysis Note
该有证标准物质 (CRM) 根据 ISO/IEC 17025 和 ISO 指南 34 生产和认证。该标准物质可溯源到 NIST 标准参考物质。
General description
包括通过定量 NMR 确定的认证含量，不确定性和有效期见证书。 证书下载：http://www.sigma-aldrich.com。
Other Notes
Chemical Shift: 7.4 - 8.2 ppm (chemical shifts may slightly vary depending on the experimental conditions)suitable NMR solvents: MeOD, DMSO-d6
法律信息
TraceCERT 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - W213128

包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in fiber drum

Sigma Aldrich - 242381

包装
25, 100, 500 g in poly bottle
3 kg in poly drum
3kg 开口塑料桶包装；25g、100g、500g 塑料瓶包装

Sigma Aldrich - W213101

包装
1 kg in poly bottle
10 kg in poly drum
1 sample in glass bottle
25 kg in fiber drum

Sigma Aldrich - 73983

法律信息
Mettler-Toledo 注册商标 Mettler-Toledo, Inc.

Sigma Aldrich - 109479

包装
3 kg in poly drum
500 g in poly bottle
3kg 开口塑料桶包装；25g、500g 塑料瓶包装
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 427608

包装
1, 10 g in poly bottle