m-Tolylacetic acid

HCID 12121
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Basic information

CAS
621-36-3
Standard SMILES
Cc1cccc(CC(=O)O)c1
InChIKey
GJMPSRSMBJLKKB-UHFFFAOYSA-N
Molecular formula
C9H10O2
Average molar mass
150.17 g/mol
Monoisotopic mass
150.06807956

Overview

3-methylphenylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-methylphenyl group. It has a role as a fungal xenobiotic metabolite. It is a member of benzenes and a monocarboxylic acid. It is functionally related to an acetic acid.

Names & identifiers

Preferred name
m-Tolylacetic acid
IUPAC
2-(3-methylphenyl)acetic acid
English name
3-Methylphenylacetic acid
Molecular formula
C9H10O2
Molecular weight
150.17

Names & synonyms

3-Methylphenylacetic acidm-Tolylacetic acid2-(m-Tolyl)acetic acid2-(3-methylphenyl)acetic acid(3-Methylphenyl)acetic acidBenzeneacetic acid, 3-methyl-3-Methylbenzeneacetic acidAF4FNN5J9FNSC-76090EINECS 210-683-9NSC 76090CHEBI:88356
Show more names
MTAAm-Tolylaceticm-Tolyacetic AcidRARECHEM AL BO 0128M**M-TOLYLACETIC ACIDmeta-tolylacetic acid
GJMPSRSMBJLKKB-UHFFFAOYSA-DTXSID30211147RefChem:800404DTXCID30133638210-683-9InChI=1/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)621-36-33-tolylacetic acid

Database identifiers

CAS
621-36-3
PubChem CID
12121
DTXSID
DTXSID30211147
ChEMBL
CHEMBL136369
ChEBI
CHEBI:88356
UNII
AF4FNN5J9F
EC Number
210-683-9
Nikkaji
J134.781K

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
11

Experimental & physicochemical properties

LogP · 2 items

1.95

1.95

Melting Point62 °C
Physical DescriptionSolid

Physicochemical properties

Melting point
64 · 64-66 °C(lit.)
Boiling point
231.72 °C · 231.72°C (rough estimate)
Density
1.0858 · 1.0858 (rough estimate)
refractive index
1.5002 · 1.5002 (estimate)
storage temp.
2 · Storage temp. 2-8°C
form
Shiny Flakes and Chunks

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
hs_code
29163900
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Applications

Usesm-Tolylacetic acid is used as a reactant in the diastereoselective preparation of arylmethylene-isoindolinones.

Upstream & downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Additional notes

DefinitionChEBI: A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-methylphenyl group.

Related reactions

55 records
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Compound notes

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