CAS 50-43-1 2,4,6-Trichlorobenzoic acid (HCID 5764)

이름 및 식별자

우선 이름: 2,4,6-Trichlorobenzoic acid
IUPAC: 2,4,6-trichlorobenzoic acid
영어명: 2,4,6-Trichlorobenzoic acid
분자식: C7H3Cl3O2
분자량: 225.46

이름 및 동의어

2,4,6-TRICHLOROBENZOIC ACID50-43-1Benzoic acid, 2,4,6-trichloro-0BWG1HX6CKDTXSID9075329RefChem:908703DTXCID9040764610-531-52,4,6-TrichlorobenzoicacidMFCD00060699AI3-33271AC7761

이름 더 보기

Trysben (TM)TIMTEC-BB SBB003323RARECHEM AL BO 05632,4,6-TrichlorobenzoLABOTEST-BB LT004547482,4,6-trichloro-benzoicaciPhloroglucinol Impurity 852,4,6-trichlorobbenzoicacidTrichlorobenzoyl Impurity 2

AKOS015888143CS-W010437BP-12597T1518EN300-134958Q272365852,4,6-Trichloro-benzoic acidUNII-0BWG1HX6CK

데이터베이스 식별자

CAS: 50-43-1
PubChem CID: 5764
DTXSID: DTXSID9075329
ChEMBL: CHEMBL566989
UNII: 0BWG1HX6CK
EC Number: 610-531-5
Nikkaji: J55.470G

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 173

물리화학적 성질

녹는점: 160 · 160-164 °C (lit.)
끓는 점: 329.7 · 329.7±37.0 °C(Predicted)
밀도: 1.5599 · 1.5599 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 1.4 · 1.40±0.25(Predicted)
색상: White to Light yellow to Light orange
BRN: 1874127 · 1874127
InChI: 1S/C7H3Cl3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
InChIKey: RAFFVQBMVYYTQS-UHFFFAOYSA-N
SMILES: OC(=O)c1c(Cl)cc(Cl)cc1Cl
NIST: 2 · Benzoic acid, 2,4,6-trichloro-(50-43-1)
EPA: 2 · 2,4,6-Trichlorobenzoic acid (50-43-1)

화학적 성질

beige to light brown crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

규제 정보

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

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: DH8050000
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 2,4,6-trichloro-: ACTIVE

응용 분야 · 2건

용도2,4,6-Trichlorobenzoic acid can be used as reactant involved in Active-sodium-promoted reductive cleavage of halogenated benzoic acids; Synthesis of aryl aminopyrazole benzamides for use as non-steroidal selective glucocorticoid receptor agonists ; Flame retardant monomer synthesis; Synthesis of 3,4,7-trisubstituted coumarins for use as antifungals and Solid-phase synthesis of saphenamycin analogs with antimicrobial activity.

일반 설명Structure and hydrogen bonding pattern in 2,4,6-trichlorobenzoic acid is reported.