2,5-Dimethoxybenzoic acid

HCID 76027CAS 2785-98-0

기본 정보

표준 SMILES: COc1ccc(OC)c(C(=O)O)c1
InChIKey: NYJBTJMNTNCTCP-UHFFFAOYSA-N
분자식: C9H10O4
평균 분자량: 182.17 g/mol
단동위원소 질량: 182.0579088

이름 및 식별자

우선 이름: 2,5-Dimethoxybenzoic acid
IUPAC: 2,5-dimethoxybenzoic acid
영어명: 2,5-Dimethoxybenzoic acid
분자식: C9H10O4
분자량: 182.17

이름 및 동의어

2,5-Dimethoxybenzoic acid2785-98-0Benzoic acid, 2,5-dimethoxy-UYB89V8QU7EINECS 220-503-0NSC-44887DTXSID10182164NSC 44887RefChem:82912DTXCID20104655220-503-0InChI=1/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11

이름 더 보기

2,5-dimethoxybenzoateRARECHEM AL BO 03252,5-Dimethoxybenzoic2,5-DIMETHHOXYBENZOICACID2,5-DimethoxybenzoicAcid>Benzoic acid, 2,5-dimethoxy-GENTISIC ACID DIMETHYL ETHER2,5-Dimethoxybenzoic acid 98%Pure 2 5-Dimethoxybenzoic Acid

NYJBTJMNTNCTCP-UHFFFAOYSA-N2,5-dimethoxy-benzoic acidMFCD00002436SCHEMBL503802AKOS000112215HY-W001936D1894NSC44887

데이터베이스 식별자

CAS: 2785-98-0
PubChem CID: 76027
DTXSID: DTXSID10182164
ChEMBL: CHEMBL3415517
UNII: UYB89V8QU7
EC Number: 220-503-0
Nikkaji: J181.465F

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 180

실험 및 물리화학적 성질

Kovats Retention Index1431

물리화학적 성질

녹는점: 76 · 76-78 °C (lit.)
끓는 점: 275.56 °C · 275.56°C (rough estimate)
밀도: 1.2481 · 1.2481 (rough estimate)
굴절률: 1.45 · 1.4500 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 3.97 · 3.97±0.10(Predicted)
색상: 흰색에서 거의 흰색
BRN: 2097993 · 2097993
InChI: InChI=1S/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey: NYJBTJMNTNCTCP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(OC)=CC=C1OC
LogP: 1.281 · 1.281 (est)
NIST: 2 · Benzoic acid, 2,5-dimethoxy-(2785-98-0)

화학적 성질

white fine 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 (97.9%): 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 47 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.