Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용

HCID 19829생성일: 2026년 10월 28일

3-O-Methylgallic acid

4,5-DIHYDROXY-3-METHOXYBENZOIC ACID · 3-O-METHYLGALLATE · RARECHEM AL BE 0702 · 3-O-methylgallicaci · 5-Methoxygallic acid · S-Diacetyl-L-cysteine · 5-HYDROXYVANILLIC ACID · 3-O-METHYL GALLIC ACID

https://huagongshe.com/ko/chemical/19829

식별자 및 물리적 특성

CAS No.	3934-84-7
분자식	C8H8O5
평균 분자량	184.15 g/mol
단동위원소 질량	184.03717335 g/mol
SMILES	COc1cc(C(=O)O)cc(O)c1O
InChIKey	KWCCUYSXAYTNKA-UHFFFAOYSA-N
PubChem CID	19829
ChEMBL	CHEMBL5283256
ChEBI	CHEBI:28647
EC No.	223-512-8
DTXSID	DTXSID10192561

화학 및 물리적 성질

XLogP	0.7
극성 표면적	87
수소 결합 공여자 수	3
수소 결합 수용자 수	5
회전 가능 결합 수	2
무거운 원자 수	13
형식 전하	0
복잡도	193
녹는점	220℃
끓는 점	433.7±45.0 °C(Predicted)
밀도	1.499±0.06 g/cm3 (20 ºC 760 Torr)
저장 조건	Inert atmosphere,Room Temperature
용해도	DMSO(약간 초음파 처리), 메탄올(약간 초음파 처리)
물리적 상태	고체
pKa(산도 계수)	4.33±0.10(Predicted)
색상	미색부터 옅은 갈색까지
용해도	Water: 2.2 mg/mL (11.95 mM)
InChI	InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)
InChIKey	KWCCUYSXAYTNKA-UHFFFAOYSA-N
SMILES	C(O)(=O)C1=CC(OC)=C(O)C(O)=C1
LogP(분배 계수)	1.190 (est)

안전 및 규제

GHS 분류	WarningH302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 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.
Hazard Classes and Categories	Acute Tox. 4 (33.3%)Skin Irrit. 2 (33.3%)Eye Irrit. 2 (66.7%)
수질 위해 등급(WGK)	WGK 3
위험 문구(R)	36/37/38-36
위험 표시	Xi
안전 문구(S)	26-36/37/39
위험 등급	Eye Irrit. 2
저장 분류	11 - Combustible Solids

CAS No.

3934-84-7

분자식

C8H8O5

평균 분자량

184.15 g/mol

단동위원소 질량

184.03717335 g/mol

SMILES

COc1cc(C(=O)O)cc(O)c1O

InChIKey

KWCCUYSXAYTNKA-UHFFFAOYSA-N

PubChem CID

19829

ChEMBL

CHEMBL5283256

ChEBI

CHEBI:28647

EC No.

223-512-8

DTXSID

DTXSID10192561

화학 및 물리적 성질

XLogP

0.7

극성 표면적

수소 결합 공여자 수

수소 결합 수용자 수

회전 가능 결합 수

무거운 원자 수

형식 전하

복잡도

193

녹는점

220℃

끓는 점

433.7±45.0 °C(Predicted)

밀도

1.499±0.06 g/cm3 (20 ºC 760 Torr)

저장 조건

Inert atmosphere,Room Temperature

용해도

DMSO(약간 초음파 처리), 메탄올(약간 초음파 처리)

물리적 상태

고체

pKa(산도 계수)

4.33±0.10(Predicted)

색상

미색부터 옅은 갈색까지

용해도

Water: 2.2 mg/mL (11.95 mM)

InChI

InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)

InChIKey

KWCCUYSXAYTNKA-UHFFFAOYSA-N

SMILES

C(O)(=O)C1=CC(OC)=C(O)C(O)=C1

LogP(분배 계수)

1.190 (est)

안전 및 규제

GHS 분류

WarningH302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 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.

Hazard Classes and Categories

Acute Tox. 4 (33.3%)Skin Irrit. 2 (33.3%)Eye Irrit. 2 (66.7%)

수질 위해 등급(WGK)

WGK 3

위험 문구(R)

36/37/38-36

위험 표시

안전 문구(S)

26-36/37/39

위험 등급

Eye Irrit. 2

저장 분류

11 - Combustible Solids