3-Chloro-4-methoxybenzaldehyde

HCID 78619CAS 4903-09-7

기본 정보

표준 SMILES: COc1ccc(C=O)cc1Cl
InChIKey: WYVGYYIZXPXHAZ-UHFFFAOYSA-N
분자식: C8H7ClO2
평균 분자량: 170.59 g/mol
단동위원소 질량: 170.0134572

이름 및 식별자

우선 이름: 3-Chloro-4-methoxybenzaldehyde
IUPAC: 3-chloro-4-methoxybenzaldehyde
영어명: 3-Chloro-4-methoxybenzaldehyde
분자식: C8H7ClO2
분자량: 170.59

이름 및 동의어

3-Chloro-4-methoxybenzaldehyde4903-09-73-ChloroanisaldehydeDTXSID50197671RefChem:911242DTXCID10120162225-532-23-Chloro-p-anisaldehydeBenzaldehyde, 3-chloro-4-methoxy-3-Chloro-anisaldehydeMFCD000166013-Chloro-4-methoxy-benzaldehyde

이름 더 보기

40903-09-7AKOS B029259TIMTEC-BB SBB003854CHEMBRDG-BB 69458164-Methoxy-3-chlorobenzaldehyde3-CHLORO-P-ANISALDEHYDE, 98+% GC

SCHEMBL335717SCHEMBL5541711SCHEMBL29952908CHEBI:200810EINECS 225-532-2CL8902SBB003854STK198720

데이터베이스 식별자

CAS: 4903-09-7
PubChem CID: 78619
DTXSID: DTXSID50197671
ChEBI: CHEBI:200810
EC Number: 225-532-2
Nikkaji: J262.523G

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 138

물리화학적 성질

녹는점: 56 · 56-60 °C (lit.)
끓는 점: 128 °C · 128 °C(Press: 5 Torr)
밀도: 1.244 · 1.244±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
InChI: 1S/C8H7ClO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3
InChIKey: WYVGYYIZXPXHAZ-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc(OC)c(Cl)c1

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 (100%): 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 6 reports by companies from 3 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 (100%)

안전 데이터

wgk: 3
HS 번호: 29130000
safety_code: 22-24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-Chloro-4-methoxybenzaldehyde is mainly used in organic synthesis, as a drug intermediate and chemical reagent, and is widely used in pharmaceuticals, materials science and other fields.