2,3-ジクロロ安息香酸

2,3-Dichlorobenzoic acid

HCID 5765CAS 35915-19-6
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基本情報

標準SMILES
O=C(O)c1cccc(Cl)c1Cl
InChIKey
QAOJBHRZQQDFHA-UHFFFAOYSA-N
分子式
C7H4Cl2O2
平均分子量
191.01 g/mol
単同位体質量
189.95883473

概要

2,3-dichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 3 are substituted by chloro groups. It has a role as an impurity and a bacterial xenobiotic metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,3-dichlorobenzoate.

名称と識別子

優先名称
2,3-Dichlorobenzoic acid
IUPAC
2,3-dichlorobenzoic acid
現地名
2,3-ジクロロ安息香酸
英語名
2,3-Dichlorobenzoic acid
分子式
C7H4Cl2O2
分子量
191.01

名称と別名

2,3-DICHLOROBENZOIC ACID50-45-3Benzoic acid, 2,3-dichloro-CGP39QV5WFDTXSID5024976BRN 1946217DICHLOROBENZOIC ACID2,3-dichloro-benzoic acidEINECS 200-039-5DTXCID704976AI3-33364CHEBI:166845
名称をさらに表示
2,3-ジクロロ安息香酸2,3-ジクロロ安息香酸 塩化物2,3‐ジクロロ安息香酸2,3-Dichlorobenzoic2,3-Dichlorbenzoesure2,3-dichloro-benzoicaci2,3-DICHLOROBENZOIC ACID pure2,3-DichlorobeTIMTEC-BB SBB003641RARECHEM AL BO 03232,3-dichlorobenzoate3-Dichlorobenzoic acid2,3-Dichorobenzoic acid
EC 200-039-5DICHLOROBENZOIC ACID, 2,3-LAMOTRIGINE IMPURITY E [EP IMPURITY]LAMOTRIGINE IMPURITY E (EP IMPURITY)RefChem:442055200-039-5Benzoic acid, 2,4(or 2,5)-dichloro-EINECS 252-788-2

データベース識別子

CAS
35915-19-6、50-45-3
PubChem CID
5765
DTXSID
DTXSID5024976
ChEMBL
CHEMBL1353833
ChEBI
CHEBI:166845
UNII
CGP39QV5WF
EC Number
200-039-5
Nikkaji
J129.374E

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

物理化学的性質

融点
168 · 168-170 °C (lit.)
沸点
273.68 °C · 273.68°C (rough estimate)
比重(密度)
1.441 · 1.4410 (rough estimate)
屈折率
1.459 · 1.4590 (estimate)
貯蔵温度
Sealed in dry,Room Temperature
溶解性
クロロホルム（微量）、DMSO（微量）、メタノール（微量）

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (42.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, 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 85 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzoic acid, 2,3-dichloro-

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 17-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/11938

Hazard Classes and CategoriesAcute Tox. 4 (42.4%)

安全データ

wgk
2
tsca
TSCA listed
rtecs
DG6475000
hs_code
29163990
risk_code
36/37/38
化審法
(3)-62, (3)-1410, (3)-1424

化学と産業

用途と製造

General Manufacturing Information · 2 件

Benzoic acid, 2,3-dichloro-: ACTIVE

Benzoic acid, 2,4(or 2,5)-dichloro-: INACTIVE

応用分野

使用2,3-Dichlorobenzoic acid is the key intermediate for antiepileptic drug Lamotrigine (L173250) and other pharmaceuticals for the treatment of central nervous system (CNS) disorders and disease.

一般的な説明2,3-Dichlorobenzoic acid is an intermediate metabolite of polychlorinated biphenyls (PCBs).

調製方法 · 1 件

純化方法Aromatic acid impurities (to <0.05%) can be removed via the (±)--methylbenzylamine salt as described for 2,4-dichlorobenzoic acid [Ley & Yates Organic Process Research & Development 12 120 2008.] Crystallise the acid from H2O, aqueous EtOH, or 30% aqueous AcOH and several times from *C6H6, then dry it in vacuo at 40o overnight. The methyl ester has m 35-39o . [Hope & Riley J Chem Soc 123 2478 1923, Lock Monatsh Chem 90 687 1959, Shorter & Mather J Chem Soc 4744 1961, Beilstein 9 II 228, 9 IV 998.]

上流・下流製品情報

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