2-Iodo-5-methylbenzoic acid

HCID 142941CAS 52548-14-8

기본 정보

표준 SMILES: Cc1ccc(I)c(C(=O)O)c1
InChIKey: INGWGCDYAJKXKP-UHFFFAOYSA-N
분자식: C8H7IO2
평균 분자량: 262.04 g/mol
단동위원소 질량: 261.94907746

이름 및 식별자

우선 이름: 2-Iodo-5-methylbenzoic acid
IUPAC: 2-iodo-5-methylbenzoic acid
영어명: 2-Iodo-5-methylbenzoic acid
분자식: C8H7IO2
분자량: 262.04

이름 및 동의어

2-Iodo-5-methylbenzoic acid52548-14-8DTXSID30200536RefChem:473709DTXCID60123027610-860-45-Methyl-2-iodobenzoic acidBenzoic acid, 2-iodo-5-methyl-MFCD000797652-Iodo-5-methylbenzoicacidMaybridge3_0006572-Iodo-5-methyl-benzoic acid

이름 더 보기

2-iodoyl-5-methylbenzoic acidBERM-001BUTTPARK 144\07-192-Iodo-5-methylbenzo3-Carboxy-4-iodotoluene2-Iodo-5-MethylbenzoicAciBenzoic acid,2-iodo-5-Methyl-2-IODO-5-METHYLBENZOIC ACID,97+%

2-IODO-5-methyl BENZOIC ACIDSCHEMBL1421936MK2N4FU3KV2-iodo-5--methyl-benzoic a2-iodo-5--methyl-benzoic acidSCHEMBL31695396INGWGCDYAJKXKP-UHFFFAOYSA-HMS1432N19

데이터베이스 식별자

CAS: 52548-14-8
PubChem CID: 142941
DTXSID: DTXSID30200536
UNII: MK2N4FU3KV
EC Number: 610-860-4
Nikkaji: J1.208.766G

물성

구조 계산 물성

XLogP: 2.5
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: 158

물리화학적 성질

녹는점: 122 · 122-124°C
끓는 점: 321.4 · 321.4±30.0 °C(Predicted)
밀도: 1.867 · 1.867±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
산도 계수 (pKa): 2.93 · 2.93±0.10(Predicted)
물리적 상태: solid
InChI: InChI=1S/C8H7IO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: INGWGCDYAJKXKP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C)=CC=C1I

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 40 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: WGK 3
HS 번호: 2916399090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
위험 등급: LIGHT SENSITIVE
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-Iodo-5-methylbenzoic acid serves as a precursor for the synthesis of 2-iodo-5-methyl-benzoic acid methyl ester via esterification with methanol and concentrated sulfuric acid[5].