2-클로로-6-메틸렌산

2-Chloro-6-methylbenzoic acid

HCID 88870CAS 21327-86-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cccc(Cl)c1C(=O)O
InChIKey: CEFMMQYDPGCYMG-UHFFFAOYSA-N
분자식: C8H7ClO2
평균 분자량: 170.59 g/mol
단동위원소 질량: 170.0134572

이름 및 식별자

우선 이름: 2-Chloro-6-methylbenzoic acid
IUPAC: 2-chloro-6-methylbenzoic acid
현지명: 2-클로로-6-메틸렌산
영어명: 2-Chloro-6-methylbenzoic acid
분자식: C8H7ClO2
분자량: 170.59

이름 및 동의어

2-Chloro-6-methylbenzoic acidRefChem:469698674-036-621327-86-66-Chloro-o-toluic acid2-chloro-6-methyl-benzoic acidMFCD00045799Benzoic acid, 2-chloro-6-methyl-o-Toluic acid, 6-chloro-2-Chloro-6-methylbenzoicacid6-chloro-2-methylbenzoic acid2-chloro-6methylbenzoic acid

이름 더 보기

2-클로로-6-메틸렌산RARECHEM AL BO 00246-chloro-o-toluicaci6-chloro-o-toluicacid2-Chloro-6-methylbenzoicaci6-chloro-4-methyl-benzoicaciBenzoicacid,2-chloro-6-methyl2-Chloro-6-methylbenzoic acid-97%2-Chloro-6-methylbenzoic Acid >

2chloro-6-methylbenzoic acidSB35389SY012233C2776EN300-116590Benzoic acid, 6-chloro-4-methyl-A4599AM20060268

데이터베이스 식별자

CAS: 21327-86-6
PubChem CID: 88870
DTXSID: DTXSID40175600
EC Number: 674-036-6
Nikkaji: J508.341I

물성

구조 계산 물성

XLogP: 2.3
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: 103 · 103-105°C
끓는 점: 289.9 · 289.9±20.0 °C(Predicted)
밀도: 1.31 · 1.310±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: slightly sol. in Methanol
물리적 상태: powder to crystal
산도 계수 (pKa): 2.63 · 2.63±0.31(Predicted)
색상: White to Light yellow to Light red
BRN: 2614092 · 2614092
InChI: 1S/C8H7ClO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: CEFMMQYDPGCYMG-UHFFFAOYSA-N
SMILES: Cc1cccc(Cl)c1C(O)=O

화학적 성질

light yellow powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H302 (81.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (18.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (81.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (18.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (14.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 48 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.