4-Hydroxybenzaldehyde 分子结构式
HCID126

4-Hydroxybenzaldehyde

C7H6O2122.12 g/molCAS 123-08-0

IDENTITY

结构与身份

标准SMILES
O=Cc1ccc(O)cc1
InChIKey
RGHHSNMVTDWUBI-UHFFFAOYSA-N
分子式
C7H6O2
平均分子量
122.12 g/mol
单同位素质量
122.03677943

COMPUTED

结构计算性质

已同步
XLogP
1.4
极性表面积
37.3 Ų
氢键供体
1
氢键受体
2
可旋转键
1
重原子
9
形式电荷
0
复杂度
93

PROPERTIES

实验与物化性质

来源:PubChem
LogP

1.35

1.35

LogS

-0.96

Solubility

8450

8.45 mg/mL at 25 °C

slightly soluble in water; soluble in organic solvents

freely soluble (in ethanol)

Boiling Point

310

310.00 to 311.00 °C. @ 760.00 mm Hg

Melting Point

117

117 °C

Physical Description

Dry Powder

Solid; Sublimes at atmospheric pressure without decomposition; [Merck Index] Light brown crystalline solid; [Aldrich MSDS]

Solid

Beige powder; vanillic/nutty odour

Ionization Efficiency

Positive

1.13

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Dissociation Constants

7.61 (at 25 °C)

Kovats Retention Index

1311;1317;1308;1318;1324;1318.6;1320.8;1320;1302;1318;1320;1323;1320;1313.5

2958

Collision Cross Section

122.34 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

118.2 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

121.6 Ų [M-H]-

GHS

GHS分类

来源:PubChem
GHS Classification

Not Classified;Reported as not meeting GHS hazard criteria by 1430 of 1647 companies

Aggregated GHS information provided per 1647 reports by companies from 13 notifications to the ECHA C&L Inventory.;Reported as not meeting GHS hazard criteria per 1430 of 1647 reports by companies.;There are 12 notifications provided by 217 of 1647 reports by companies with hazard statement code(s).;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.

HAZARDS

危害信息

来源:PubChem
Regulatory Information

Chemical: Benzaldehyde, 4-hydroxy-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Benzaldehyde, 4-hydroxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzaldehyde, 4-hydroxy- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 23-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/26915;Status: Active Update: 13-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18740

4-Hydroxybenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard

Other Safety Information

Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazards Summary

Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Aldrich MSDS]

Hazard Classes and Categories

Not Classified

REGULATORY

法规信息

来源:PubChem
Regulatory Information

Chemical: Benzaldehyde, 4-hydroxy-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Benzaldehyde, 4-hydroxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzaldehyde, 4-hydroxy- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 23-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/26915;Status: Active Update: 13-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18740

4-Hydroxybenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard

USES

用途与制造

来源:PubChem
Uses

Present in many plants in small amounts; [Merck Index] Used as flavoring agent or adjuvant; [FDA] Used to make pharmaceuticals; [Hawley]

U.S. Production

2023: 87,300 lb;2022: 31,800 lb;2021: 71,400 lb;2020: 63,500 lb

Industry Uses

Intermediate

Use Classification

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information

All Other Basic Organic Chemical Manufacturing

Benzaldehyde, 4-hydroxy-: ACTIVE

ALIASES

名称与别名

共 112 条
4-hydroxybenzaldehydep-Hydroxybenzaldehyde123-08-04-Formylphenolp-FormylphenolBenzaldehyde, 4-hydroxy-p-OxybenzaldehydeParahydroxybenzaldehydePara-HydroxybenzaldehydeNSC-2127O1738X3Y38DTXSID8059552FEMA NO. 3984CHEBI:17597RefChem:99272DTXCID7033787204-599-14-Hydroxy benzaldehyde4-HYDROXY-BENZALDEHYDEBenzaldehyde, p-hydroxy-

REACTIONS

参与反应

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HRID 783 反应方程式

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HRID 3025 反应方程式

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HRID 4410 反应方程式

uspto-grants-1988_02 · 10.6084/m9.figshare.5104873.v1 · US04725610

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HRID 5744 反应方程式

uspto-grants-1993_09 · 10.6084/m9.figshare.5104873.v1 · US05245034

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HRID 6415 反应方程式

uspto-grants-1993_09 · 10.6084/m9.figshare.5104873.v1 · US05248757

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HRID 6420 反应方程式

uspto-grants-1993_09 · 10.6084/m9.figshare.5104873.v1 · US05248758

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HRID 7376 反应方程式

uspto-grants-2006_08 · 10.6084/m9.figshare.5104873.v1 · US07087579B2

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