3,5-Dichlorobenzoic acid (HCID 5811)

개요

3,5-dichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 3 and 5 are substituted by chloro groups. It has a role as a herbicide and a metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It is functionally related to a benzoic acid. It is a conjugate acid of a 3,5-dichlorobenzoate.

이름 및 식별자

우선 이름: 3,5-Dichlorobenzoic acid
IUPAC: 3,5-dichlorobenzoic acid
영어명: 3,5-Dichlorobenzoic acid
분자식: C7H4Cl2O2
분자량: 191.01

이름 및 동의어

3,5-DICHLOROBENZOIC ACID51-36-5Benzoic acid, 3,5-dichloro-DTXSID40249817BAA7R70GNDTXCID004981CHEBI:166846RefChem:486756200-092-43,5-Dichloro-benzoic acidMFCD000024943,5-DichlorobenzoicAcid

이름 더 보기

3,5-dichlorobenzoicBIS(TRICHORO METHYL)CARBONATE3.5-DichlorobeBUTTPARK 45\07-34RARECHEM AL BO 00403,5-DICHLOROBENZIC ACID3,5-dichloro-benzoicaci3,5-Dichlorbenzoesaeure

UNII-7BAA7R70GNEINECS 200-092-4BRN 2044776CCRIS 8611AI3-275553 5-dichlorobenzoic acidCHEMBL118280SCHEMBL23699

데이터베이스 식별자

CAS: 51-36-5
PubChem CID: 5811
DTXSID: DTXSID4024981
ChEMBL: CHEMBL118280
ChEBI: CHEBI:166846
UNII: 7BAA7R70GN
EC Number: 200-092-4
Nikkaji: J55.463D

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 151

실험 및 물리화학적 성질

SpringerMaterials PropertiesFusion temperature

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

물리화학적 성질

녹는점: 184 · 184-187 °C (lit.)
끓는 점: 273.68 °C · 273.68°C (rough estimate)
밀도: 1.441 · 1.4410 (rough estimate)
굴절률: 1.459 · 1.4590 (estimate)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 3.46 · 3.46±0.10(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
수용성: 147.1 mg/L · 147.1mg/L(온도 미공개)
BRN: 2044776 · 2044776
InChI: InChI=1S/C7H4Cl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
InChIKey: CXKCZFDUOYMOOP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Cl)=CC(Cl)=C1
NIST: 3 · 3,5-Dichlorobenzoic acid(51-36-5)
EPA: 3 · 3,5-Dichlorobenzoic acid (51-36-5)

화학적 성질

White to beige powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 5.2% (3 of 58) of reports.

Warning

H315 (94.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 58 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

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

Status: Active Update: 20-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29956

Hazard Classes and CategoriesSkin Irrit. 2 (94.8%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: DG7350000
독성: mouse,LD50,intraperitoneal,237mg/kg (237mg/kg),BEHAVIORAL: REGIDITYBEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY),Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968.
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

General Manufacturing InformationBenzoic acid, 3,5-dichloro-: ACTIVE

응용 분야

용도3,5-Dichlorobenzoic acid is used in organic synthesis and pesticide and pharmaceutical intermediates. It can be used to synthesize 3,5-Dichloro-N-(4-hydroxyphenethyl)benzamide and (3,5-Dichlorophenyl)-(4-fluorophenyl)methanone.

제조 방법 · 1건

Synthesis of 3,5-dichlorobenzoic acid: 200 parts of ethanol is slowly added to a solution, heated to 70°C, of the diazonium salt prepared as described in Example 1 from 412 parts of 3,5-dichloroanthranilic acid; elimination of nitrogen immediately takes place with evolution of heat. The mixture is stirred for another 15 minutes and 350 parts (92% of theory) of 3,5-dichlorobenzoic acid having a melting point of 176° to 178°C is isolated as described in Example 1.

상·하류 제품 정보

하류 제품

공급사50 곳

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

上海瀚麟生物科技有限公司183-0212-4410 18302124410 · [email protected]

추가 설명 · 1건

정의ChEBI: 3,5-dichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 3 and 5 are substituted by chloro groups. It has a role as a herbicide and a metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It derives from a benzoic acid. It is a conjugate acid of a 3,5-dichlorobenzoate.