2-Iodo-3-methylbenzoic acid

HCID 2759365

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 108078-14-4
표준 SMILES: Cc1cccc(C(=O)O)c1I
InChIKey: PZUXUOZSSYKAMX-UHFFFAOYSA-N
분자식: C8H7IO2
평균 분자량: 262.04 g/mol
단동위원소 질량: 261.94908

이름 및 식별자

우선 이름: 2-Iodo-3-methylbenzoic acid
IUPAC: 2-iodo-3-methylbenzoic acid
영어명: 2-Iodo-3-methylbenzoic acid
분자식: C8H7IO2
분자량: 262.04

이름 및 동의어

2-Iodo-3-methylbenzoic acid108078-14-4DTXSID50374763RefChem:262170DTXCID30325793675-836-8MFCD000797642-iodo-3-methyl-benzoic Acid3-methyl-2-iodobenzoic acid2-Iodo-3-methylbenzoic acid, 97%AKOS000140314AS-20027

이름 더 보기

BUTTPARK 148\07-11Suvorexant Impurity 312-Iodo-6-methylanisole2-Iodo-3-methylbenzoic acid 97%

Z2396852302-IODO-M-TOLUIC ACIDBenzoic acid,2-i2-Iodo-3-methylbenzoicacidSCHEMBL3505062-Iodo-3-methyl benzoic acidBenzoic acid, 2-iodo-3-methyl-SBB102482

데이터베이스 식별자

CAS: 108078-14-4
PubChem CID: 2759365
DTXSID: DTXSID50374763
EC Number: 675-836-8

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: 150 · 150-153 °C (lit.)
끓는 점: 323.5 · 323.5±30.0 °C(Predicted)
밀도: 1.867 · 1.867±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 2.93 · 2.93±0.10(Predicted)
BRN: 2439521 · 2439521
InChI: 1S/C8H7IO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: PZUXUOZSSYKAMX-UHFFFAOYSA-N
SMILES: Cc1cccc(C(O)=O)c1I

화학적 성질

White to light brown powder or crystals or chunks

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 (88.9%): 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 9 reports by companies from 5 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (88.9%)

안전 데이터

wgk: 3
HS 번호: 29163990
risk_code: 36/37/38
safety_code: 22-24/25
위험 등급: LIGHT SENSITIVE
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-Iodo-3-methylbenzoic acid may be used in the synthesis of:methyl 2-iodo-3-methylbenzoate 10,11-dihydro-10-oxodibenz[b,f]oxepin-4-acetic acid5-methyl-3-pentyl-1H-isochromen-1-one