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3-Methylorsellinic acid

3-Methylorsellinic acid structure

CAS No:
4707-46-4
Formula:
C9H10O4
Chemical Name:
3-Methylorsellinic acid
Synonyms:
Benzoic acid,2,4-dihydroxy-3,6-dimethyl-;β-Resorcylic acid,3,6-dimethyl-;2,4-Dihydroxy-3,6-dimethylbenzoic acid;β-Orcinolcarboxylic acid;3-Methylorsellinic acid;3,6-Dimethyl-2,4-dihydroxybenzoic acid
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

3-methylorsellinic acid is a dihydroxybenzoic acid that is o-orsellinic acid in which the hydrogen at position 3 is substituted by a methyl group. It has a role as a fungal metabolite, an antibacterial agent and an Aspergillus metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It derives from an o-orsellinic acid. It is a conjugate acid of a 3-methylorsellinate.

3-Methylorsellinic acid Basic Attributes

Molecular Weight：

182.17

Exact Mass：

182.17

EC Number：

918-769-4

DSSTox ID：

DTXSID20352972

HScode：

2918290000

Characteristics

PSA：

77.8

XLogP3：

Density：

1.386g/cm3

Melting Point：

185 °C

Flash Point：

214.3ºC

Refractive Index：

1.627

Storage Conditions：

Store below +30°C.

Collision Cross Section：

127.5 Å² [M+H-H2O]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

Safety Information

wgk germany：

WGK 2 water endangering

hazard class code：

36/37/38-22

safety instructions：

26-36-36/37

Marks：

Xi,Xn

Precautionary statement(s)：

P264, P270, P301+P312, P330, P501

Hazard Statements：

H302

Computed Properties

Molecular Weight:182.17
XLogP3:2
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:182.05790880
Monoisotopic Mass:182.05790880
Topological Polar Surface Area:77.8
Heavy Atom Count:13
Complexity:204
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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2,4-DIHYDROXY-3,6-DIMETHYLBENZOIC ACID

CAS No.: 4707-46-4

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