CAS 1877-71-0 3-(Methoxycarbonyl)benzoic acid (HCID 601880)

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Basic information

CAS: 1877-71-0
Standard SMILES: COC(=O)c1cccc(C(=O)O)c1
InChIKey: WMZNGTSLFSJHMZ-UHFFFAOYSA-N
Molecular formula: C9H8O4
Average molar mass: 180.16 g/mol
Monoisotopic mass: 180.04225874

Names & identifiers

Preferred name: 3-(Methoxycarbonyl)benzoic acid
IUPAC: 3-methoxycarbonylbenzoic acid
English name: Mono-methyl isophthalate
Molecular formula: C9H8O4
Molecular weight: 180.16

Names & synonyms

3-(Methoxycarbonyl)benzoic acid1877-71-0DTXSID00345100RefChem:495388DTXCID10296174619-855-1mono-Methyl isophthalateMonomethyl isophthalateMethyl hydrogen isophthalate3-methoxycarbonylbenzoic acidIsophthalic acid monomethyl esterMFCD00029972

Show more names

METHYL M-PHTHALATERARECHEM AL BE 0627IFLAB-BB F2108-0140M-Methyl isophthalateIsophthalic acid 1-methylMonomethylIsophthalate>3-carbomethoxybenzoic acidm-Methyl isophthalate ,98%3-methoxycarbonylbenzoicaci

Isophthalic acid, monomethyl estermethyl 3-carboxybenzoate1,3-Benzenedicarboxylic acid, 1-methyl esterIsophthalic acid, methyl esterSTK501104GS-31781,3-Benzenedicarboxylic acid, monomethyl ester3-(Methoxycarbonyl)benzenecarboxylic acid

Database identifiers

CAS: 1877-71-0
PubChem CID: 601880
DTXSID: DTXSID00345100
UNII: 2PQ3SEG88M
EC Number: 619-855-1
Nikkaji: J25.884I

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 212

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 194 · 194-196 °C (lit.)
Boiling point: 339.3 · 339.3±25.0 °C(Predicted)
Density: 1.288 · 1.288±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly), Water (Slightly)
pka: 3.83 · 3.83±0.10(Predicted)
form: Crystalline Powder
color: White to off-white
BRN: 2048750 · 2048750
InChI: InChI=1S/C9H8O4/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5H,1H3,(H,10,11)
InChIKey: WMZNGTSLFSJHMZ-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=CC=CC(C(O)=O)=C1

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 79.3% (23 of 29) of all reports.

Warning

H315 (20.7%): 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 29 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.