基本情報
- 標準SMILES
Cc1ccc(C(=O)O)cc1C- InChIKey
OPVAJFQBSDUNQA-UHFFFAOYSA-N- 分子式
- C9H10O2
- 平均分子量
- 150.17 g/mol
- 単同位体質量
- 150.06807956
概要
3,4-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 4. It is functionally related to a benzoic acid. It is a conjugate acid of a 3,4-dimethylbenzoate.
名称と識別子
- 優先名称
- 3,4-Dimethylbenzoic acid
- IUPAC
- 3,4-dimethylbenzoic acid
- 現地名
- 3,4-ジメチル安息香酸
- 英語名
- 3,4-Dimethylbenzoic acid
- 分子式
- C9H10O2
- 分子量
- 150.17
名称と別名
3,4-DIMETHYLBENZOIC ACID619-04-5Benzoic acid, 3,4-dimethyl-Z2TCZ088AVDTXSID5060693CHEBI:64818RefChem:91209DTXCID2043165210-576-73,4-DiMethyl-Benzoic AcidMFCD00002524o-Xylene-4-carboxylic Acid
名称をさらに表示
3,4-ジメチル安息香酸キシリル酸o-キシレン-4-カルボン酸3-メチル-4-メチル安息香酸Xylylic acid3,4-dimethylbenzoate50G/200G/1KGAKOS BBS-00007820Paraxy lylic acidASYM-O-XYLYLIC ACIDRARECHEM AL BO 0330unsyM-o-Xylylic acid3,4-dimethyl-benzoicaci3,4-DIMETHYLBENZOICAICD
1-Carboxy-3,4-dimethylbenzeneOPVAJFQBSDUNQA-UHFFFAOYSA-4-09-00-01803 (Beilstein Handbook Reference)CS-W018150NCGC00338539-01SY001153AE-562/402078163,4-Dimethylbenzoicacid
データベース識別子
- CAS
619-04-5- PubChem CID
- 12073
- DTXSID
DTXSID5060693- ChEBI
CHEBI:64818- UNII
- Z2TCZ088AV
- EC Number
- 210-576-7
- Nikkaji
- J83.362B
物性
構造計算による物性
- XLogP
- 2.7
- 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
- 11
- 形式電荷
- 0
- 複雑度
- 154
実験および物理化学的性質
SpringerMaterials PropertiesBoiling point
LogP2.95
Solubility0.129 mg/mL
Melting Point165 °C
Physical DescriptionSolid
物理化学的性質
- 融点
- 163 · 163-165 °C (lit.)
- 沸点
- 271.51 °C · 271.51°C (estimate)
- 比重(密度)
- 1.0937 · 1.0937 (estimate)
- 屈折率
- 1.5188 · 1.5188 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 酸解離定数(Pka)
- 4.44 · 4.44±0.10(Predicted)
- 外見
- 結晶性粉末
- 色
- 白からベージュ
- 水溶解度
- 129.2 mg/L · 129.2mg/L(温度表記なし)
- BRN
- 907267 · 907267
- InChI
- InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
- InChIKey
- OPVAJFQBSDUNQA-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(C)C(C)=C1
- CAS データベース
- 619 · 619-04-5(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · Benzoic acid, 3,4-dimethyl-(619-04-5)
- EPAの化学物質情報
- 3 · 3,4-Dimethylbenzoic acid (619-04-5)
化学的性質
化学的特性white to beige crystalline powder
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 12.5% (1 of 8) of reports.
Warning
H302 (12.5%): 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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (87.5%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DG8734020
- hs_code
- 29163900
- risk_code
- 36/37/38-22
- hazard_code
- Xi,Xn
- safety_code
- 22-24/25-37/39-26
- ストレージクラス
- 13 - Non Combustible Solids
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
General Manufacturing InformationBenzoic acid, 3,4-dimethyl-: ACTIVE
応用分野
用途有機合成原料。
使用3,4-Dimethylbenzoic acid (3,4-DMBA) can be used as a toxicological marker. In a study on the inhalation exposure of rats to pseudocumene (1,2,4-trimethylbenzene), 3,4-DMBA was identified as one of three dimethylbenzoic acid isomers produced by the metabolism of pseudocumene. Following hydrolysis, it was quantitatively measured in the lungs, liver, kidneys and urine, accounting for 51–62 per cent of the total DMBA isomers in urine [1]. Furthermore, it can also serve as an intermediate in organic synthesis.
調製方法
純化方法Crystallise it from EtOH or H2O (m 168-168.5o), and sublime it in vacuo. The phenyl ester has m 68o (from EtOH or pet ether) and b 155-157o/2mm. [Beilstein 9 II 353, 9 III 2441, 9 IV 1803.]
上流・下流製品情報
上流原料
下流製品
補足説明
定義ChEBI: A dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 4.
関連反応
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