CAS 4376-18-5 Monomethyl phthalate (HCID 20392)

Overview

Monomethyl phthalate is a phthalic acid monoester and a methyl ester.

Names & identifiers

Preferred name: Monomethyl phthalate
IUPAC: 2-methoxycarbonylbenzoic acid
English name: METHYL HYDROGEN PHTHALATE
Molecular formula: C9H8O4
Molecular weight: 180.16

Names & synonyms

2-(Methoxycarbonyl)benzoic acid4376-18-5MONOMETHYL PHTHALATEMethyl hydrogen phthalate1,2-Benzenedicarboxylic acid, monomethyl estero-(Methoxycarbonyl)benzoic acidPhthalic acid, monomethyl esterMonomethyl 1,2-benzenedicarboxylateDTXSID90400012STT6D18JRNSC-8281DTXCID7020001

Show more names

D 3NSC 8281METHYLPHTHALATEd3(N-methyl-d3)Thymidine-αMethyl Iodide-12CTIMTEC-BB SBB007828

1,2-benzenedicarboxylic acid monomethyl esterRefChem:819333224-476-6mono-Methyl phthalate2-methoxycarbonylbenzoic acidPhthalic acid monomethyl esterMFCD00002466D 3 (ester)

Database identifiers

CAS: 4376-18-5
PubChem CID: 20392
DTXSID: DTXSID9040001
ChEMBL: CHEMBL243609
ChEBI: CHEBI:89749
UNII: 2STT6D18JR
EC Number: 224-476-6
Nikkaji: J25.891A

Properties

Computed structural properties

XLogP: 1.1
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

LogP · 2 items

1.13

Melting Point82 - 84 °C

Physical DescriptionSolid

Collision Cross Section146.13 Å² [M+Na]+

Physicochemical properties

Melting point: 82 · 82-84 °C (lit.)
Boiling point: 328.9 · 328.9±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)
form: Crystalline Powder
pka: 3.32 · 3.32±0.10(Predicted)
color: White to off-white
Water Solubility: Insoluble in water.
BRN: 2048766 · 2048766
InChI: InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)
InChIKey: FNJSWIPFHMKRAT-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=CC=CC=C1C(O)=O
CAS DataBase Reference: 4376 · 4376-18-5(CAS DataBase Reference)
FDA UNII: 2 STT6D18JR · 2STT6D18JR
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 29173490 · 29173490
Storage Class: 11 · 11 - Combustible Solids

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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Hazard Traits - Developmental Toxicity; Endocrine Toxicity; Immunotoxicity; Reproductive Toxicity; Respiratory Toxicity

1,2-Benzenedicarboxylic acid, monomethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Toxicology

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29173490
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Uses & manufacturing

UsesMonomethyl phthalate is a metabolite, or breakdown product, of dimethyl phthalate, used in insect repellant, plastic, and as a rocket propellant.

Applications

UsesMethyl hydrogen phthalate is used as a phthalate ester metabolite, linked to precocious puberty.

General Descriptionmono-Methyl phthalate belongs to the class of phthalates, broadly employed as plasticizers in various domestic and industrial products, personal care products, pharmaceuticals, medical devices, and paints.