CAS 4488-40-8 4-Methyl-1-naphthalenecarboxylic acid (HCID 3014285)

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Basic information

CAS: 4488-40-8
Standard SMILES: Cc1ccc(C(=O)O)c2ccccc12
InChIKey: SIVYRLBDAPKADZ-UHFFFAOYSA-N
Molecular formula: C12H10O2
Average molar mass: 186.21 g/mol
Monoisotopic mass: 186.06807956

Names & identifiers

Preferred name: 4-Methyl-1-naphthalenecarboxylic acid
IUPAC: 4-methylnaphthalene-1-carboxylic acid
English name: 4-Methyl-1-naphthoic acid
Molecular formula: C12H10O2
Molecular weight: 186.21

Names & synonyms

4-Methyl-1-naphthoic acid4488-40-84-Methyl-1-naphthalenecarboxylic acid1-Naphthalenecarboxylic acid, 4-methyl-DTXSID30196329RefChem:524941DTXCID90118820672-694-94-methylnaphthalene-1-carboxylic acidMFCD006715574-methylnaphthalenecarboxylic acid4-Methyl-1-napthoic acid

Show more names

AKOS MSC-0161RARECHEM AL BO 06854-METHYL-1-NAPHTOLIC ACID4-Methyl-1-naphthoicAcid>4-METHYL-1-NAPHTHOIC ACID 98+%4-Methyl-naphthalen-1-carboxylic acid

4-Methyl-1-naphthoicAcid4-Methyl-1-naphthalenecarboxylic Acid; 1-Methyl-4-naphthalenecarboxylic Acid; 1-Methyl-4-naphthoic Acid; 4-Methyl-1-naphthalenecarboxylic Acid.4-methylnaphthoic acid1-Methyl-4-naphthoic acidSCHEMBL669648SCHEMBL78294524-Methyl-1-naphthoic acid, 97%AB1529

Database identifiers

CAS: 4488-40-8
PubChem CID: 3014285
DTXSID: DTXSID30196329
EC Number: 672-694-9

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 224

Physicochemical properties

Melting point: 179 · 179-181 °C (lit.)
Boiling point: 387.4 · 387.4±11.0 °C(Predicted)
Density: 1.222 · 1.222±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO, Methanol
form: Solid
pka: 3.78 · 3.78±0.10(Predicted)
color: Off-White
InChI: InChI=1S/C12H10O2/c1-8-6-7-11(12(13)14)10-5-3-2-4-9(8)10/h2-7H,1H3,(H,13,14)
InChIKey: SIVYRLBDAPKADZ-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=C2C(C=CC=C2)=C(C)C=C1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319

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 2 reports by companies from 2 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

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications · 3 items

Uses4-Methyl-1-naphthoic acid may be used to synthesize:2-methyl-1-propyl-3-(4-methyl-1-naphthoyl)indole, JWH-1484-methyl-1-naphthylcarbinol1,4-dioxan-2-yl 4-methyl-1-naphthoate

UsesNaphthalenecarboxylic acid derivatives known for their antidote activity against urea and other herbicides.

General Description4-Methyl-1-naphthoic acid is a naphthoic acid derivative