3-히드록시-4-메톡시벤질 알콜

3-Hydroxy-4-methoxybenzyl alcohol

HCID 78089CAS 4383-06-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc(CO)cc1O
InChIKey: WHKRHBLAJFYZKF-UHFFFAOYSA-N
분자식: C8H10O3
평균 분자량: 154.16 g/mol
단동위원소 질량: 154.06299418

이름 및 식별자

우선 이름: 3-Hydroxy-4-methoxybenzyl alcohol
IUPAC: 5-(hydroxymethyl)-2-methoxyphenol
현지명: 3-히드록시-4-메톡시벤질 알콜
영어명: 3-Hydroxy-4-methoxybenzyl alcohol
분자식: C8H10O3
분자량: 154.16

이름 및 동의어

3-Hydroxy-4-methoxybenzyl alcohol5-(Hydroxymethyl)-2-methoxyphenolBenzenemethanol, 3-hydroxy-4-methoxy-DTXSID40195949EINECS 224-489-7NSC 93802RefChem:502432DTXCID30118440224-489-74383-06-6Isovanillyl alcohol3-Hydroxy-4-methoxybenzylalcohol

이름 더 보기

3-히드록시-4-메톡시벤질알콜RARECHEM AL BD 00683-Hydroxy-4-methoxybIsovanillylAlcohol>2-methoxy-5-methylol-phenol2-methyl-1-phenylprop-2-en-1-ol2-Methoxy-5-(hydroxymethyl)phenol

MFCD000046445-hydroxymethyl-2-methoxyphenol4-Methoxy-3-hydroxy benzyl alcoholNSC-938023-Hydroxy-4-methoxybenzenemethanolNSC93802FSA5FY5PE7SCHEMBL347472

데이터베이스 식별자

CAS: 4383-06-6
PubChem CID: 78089
DTXSID: DTXSID40195949
ChEMBL: CHEMBL1738713
UNII: FSA5FY5PE7
EC Number: 224-489-7
Nikkaji: J80.813J

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 49.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 116

실험 및 물리화학적 성질

Kovats Retention Index1477.9

물리화학적 성질

녹는점: 135 · 135-137 °C (lit.)
끓는 점: 315.8 · 315.8±27.0 °C(Predicted)
밀도: 1.226 · 1.226±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 9.75 · 9.75±0.10(Predicted)
색상: 흰색에서 거의 흰색
BRN: 1867860 · 1867860
InChI: 1S/C8H10O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,9-10H,5H2,1H3
InChIKey: WHKRHBLAJFYZKF-UHFFFAOYSA-N
SMILES: COc1ccc(CO)cc1O
NIST: 3 · 3-Hydroxy-4-methoxybenzyl alcohol(4383-06-6)

화학적 성질

White crystalline

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 (85.7%): 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 7 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.