基本情報
- CAS
2130-56-5- 標準SMILES
Nc1ccc(-c2ccc(N)c(C(=O)O)c2)cc1C(=O)O- InChIKey
IIQLVLWFQUUZII-UHFFFAOYSA-N- 分子式
- C14H12N2O4
- 平均分子量
- 272.26 g/mol
- 単同位体質量
- 272.07970687
名称と識別子
- 優先名称
- 3,3'-Dicarboxybenzidine
- IUPAC
- 2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid
- 現地名
- 4,4'-ジアミノビフェニル-3,3'-ジカルボン酸
- 英語名
- 4,4'-DIAMINOBIPHENYL-3,3'-DICARBOXYLIC ACID
- 分子式
- C14H12N2O4
- 分子量
- 272.26
名称と別名
2130-56-5Benzidine-3,3'-dicarboxylic acid4,4'-diaminobiphenyl-3,3'-dicarboxylic acid5,5'-Bianthranilic acid5,5'-Dianthranilic acid3,3'-Benzidinedicarboxylic acidBenzidine-M,M'-dicarboxylic acid3,3'-dicarboxy-4,4'-diaminobiphenyl3,3'-DICARBOXYBENZIDINEPLU8S18T9FHSDB 27384,4'-Diamino-3,3'-biphenyldicarboxylic acid
名称をさらに表示
4,4'-ジアミノ-3,3'-(1,1'-ビフェニル)ジカルボン酸4,4'-ジアミノビフェニル-3,3'-ジカルボン酸4，4’-ジアミノ-3，3’-ジカルボキシ-1，1’-ジフェニル4,4′-ジアミノ-3,3′-(1,1′-ビフェニル)ジカルボン酸4,4′-ジアミノビフェニル-3,3′-ジカルボン酸4,4'-ジアミノ-[1,1'-ビフェニル]-3,3'-ジカルボン酸5,5’-dianthranilicacid5,5’-bianthranilicacid3,3’-dicarboxybenzidinekwasbenzydynodwukaroksylowy3,3’-benzidinedicarboxylicacidbenzidine-m,m’-dicarboxylicacid3,3′-dicarboxyl-4,4′-diaminobiphenyl4,4’-diamino-3’-biphenyldicarboxylicacid
EINECS 218-348-9Kwas benzydynodwukaroksylowy [Polish]3,3'-Biphenyldicarboxylic acid, 4,4'-diamino-Kwas benzydynodwukaroksylowyBRN 2815505DTXSID4062195(1,1'-Biphenyl)-3,3'-dicarboxylic acid, 4,4'-diamino-[1,1'-Biphenyl]-3,3'-dicarboxylic acid, 4,4'-diamino-
データベース識別子
- CAS
2130-56-5- PubChem CID
- 16475
- DTXSID
DTXSID4062195- ChEMBL
CHEMBL1584156- UNII
- PLU8S18T9F
- EC Number
- 218-348-9
- Nikkaji
- J36.112G
物性
構造計算による物性
- XLogP
- 2.3
- 極性表面積
- 127 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 6
- 回転可能結合数
- 3
- 重原子数
- 20
- 形式電荷
- 0
- 複雑度
- 351
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Benzidine and Derivatives
Color/FormWhite crystals
Solubility
Sol in alcohol, ether; insol in water
>40.8 [ug/mL] (The mean of the results at pH 7.4)
DecompositionWhen heated to decomp it emits toxic fumes of /nitrogen oxides/.
Physical DescriptionWhite solid; [HSDB]
物理化学的性質
- 融点
- 300 °C · 300°C
- 沸点
- 415.31 °C · 415.31°C (rough estimate)
- 比重(密度)
- 1.2499 · 1.2499 (rough estimate)
- 屈折率
- 1.618 · 1.6180 (estimate)
- 貯蔵温度
- 2 · 2-8°C, protect from light
- 酸解離定数(Pka)
- 2.07 · 2.07±0.10(Predicted)
- 色
- 針
- InChI
- InChI=1S/C14H12N2O4/c15-11-3-1-7(5-9(11)13(17)18)8-2-4-12(16)10(6-8)14(19)20/h1-6H,15-16H2,(H,17,18)(H,19,20)
- InChIKey
- IIQLVLWFQUUZII-UHFFFAOYSA-N
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
危険有害性情報
Hazards SummarySome evidence for carcinogenicity in rodents when dosed subcutaneously; Emergency treatment: Methemoglobinemia; [HSDB] See Benzidine.
毒性情報
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Non-Human Toxicity Excerpts
3,3'-BENZIDINE DICARBOXYLIC ACID (BDC) SUBCUTANEOUSLY ADMIN TO RATS ONCE A WEEK AT 20 MG FOR 18 MO & TO MICE ONCE A WK AT 5 MG FOR 20.5 MO & WITH FOOD AT 2 MG SIX TIMES WEEKLY HAD A CARCINOGENIC EFFECT, ESP ON THE LIVER OF MICE & ON THE BLOOD FORMING ORGANS, GLANDULAR SECTION OF STOMACH & MAMMARY GLANDS OF RATS. BDC AND ITS SODIUM SALT WERE MUCH LESS CARCINOGENIC THAN BENZIDINE, O-TOLUIDINE BENZIDINE, & 3,3'-DICHLOROBENZIDINE, SUGGESTING THAT THE ABILITY OF AN ORTHO CARBOXYL GROUP TO FORM HYDROGEN BONDS WITH THE AMINO GROUP REDUCES THE FREE RADICAL & BLASTOMOGENIC EFFECTS OF BENZIDINE DERIVATIVES.
Probable Routes of Human Exposure
Processes in which dried dye is handled have the greatest potential for employee exposure during the manufacture or repackaging of benzidine-based dyes. ... During use of benzidine-based dyes, the greatest potential for exposure would be expected to be among dye-weighers who handle dry powders. /Benzidine-based dyes/
Antidote and Emergency Treatment
Basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if needed. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . Anticipate seizures and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 ml/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool ... . Cover skin burns with dry sterile dressings after decontamination ... . /Poison A and B/
化学と産業
用途と製造
Uses
Used to make copper azo dyes; [HSDB]
Dyestuff
Used for the manufacture of azo dyes containing copper
Methods of ManufacturingBy boiling meta-nitrobenzaldehyde with caustic soda, reducing with zinc dust and acidifying.
General Manufacturing Information[1,1'-Biphenyl]-3,3'-dicarboxylic acid, 4,4'-diamino-: INACTIVE
調製方法
Benzidine-3,3' -dicarboxylic acid is made by reducing 2-nitrobenzoic acid with zinc dust and sodium hydroxide solution. The resultant hydrazobenzene-2,2' -dicarboxylic acid is rearranged by heating with hydrochloric acid. The free benzidine-3,3' -dicarboxylic acid is precipitated from the hydrochloric acid solution by adding ammonia or sodium acetate. Electrolytic reduction followed by rearrangement with dilute sulfuric acid is also possible
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