CAS 58249-83-5 2-[(Benzoyloxy)methyl]benzoic acid (HCID 94003)

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Basic information

CAS: 58249-83-5
Standard SMILES: O=C(OCc1ccccc1C(=O)O)c1ccccc1
InChIKey: QDENBWUYSUBCID-UHFFFAOYSA-N
Molecular formula: C15H12O4
Average molar mass: 256.25 g/mol
Monoisotopic mass: 256.07355886

Names & identifiers

Preferred name: 2-[(Benzoyloxy)methyl]benzoic acid
IUPAC: 2-(benzoyloxymethyl)benzoic acid
English name: 2-(Benzoyloxymethyl)benzoic acid
Molecular formula: C15H12O4
Molecular weight: 256.25

Names & synonyms

58249-83-52-((Benzoyloxy)methyl)benzoic acid2-[(benzoyloxy)methyl]benzoic acidEINECS 261-185-3DTXSID40973805RefChem:83736DTXCID001401249261-185-32-(Benzoyloxymethyl)benzoic acid2-[(benzoyloxy)methyl]benzoicacid2-benzoyloxymethylbenzoic acid2-benzoyloxymethyl benzoic acid

Show more names

2-(benzyloxymethyl)benzoic acidBenzoic acid, 2-[(benzoyloxy)methyl]-2-(HYDROXYMETHYL)BENZOIC ACID BENZOATE

SCHEMBL5860477STR04957MFCD00077655AKOS027379325DB-072455NS000535392-(Benzoyloxymethyl)benzoic acid, >=98.0% (T)

Database identifiers

CAS: 58249-83-5
PubChem CID: 94003
DTXSID: DTXSID40973805
EC Number: 261-185-3
Nikkaji: J296.912B

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 320

Physicochemical properties

Melting point: 126 · 126-129 °C
Boiling point: 425 · 425.0±20.0 °C(Predicted)
Density: 1.277 · 1.277±0.06 g/cm3(Predicted)
pka: 3.74 · 3.74±0.36(Predicted)
BRN: 2131052 · 2131052
Major Application: peptide synthesis
InChI: 1S/C15H12O4/c16-14(17)13-9-5-4-8-12(13)10-19-15(18)11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
InChIKey: QDENBWUYSUBCID-UHFFFAOYSA-N
SMILES: OC(=O)c1ccccc1COC(=O)c2ccccc2
UNSPSC Code: 12352108 · 12352108
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338

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 39 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

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses2-(Benzoyloxymethyl)benzoic acid can be used to synthesize: 2-(Benzoyloxymethyl)benzoyl chloride (BMBC) by reacting with oxalyl chloride. BMBC intermediate is utilized for the preparation of dimethyl 2-(benzoyloxymethyl)benzoylphosphonate by treating with trimethyl phosphite. 2-Benzoyloxymethylbenzoic acid 4-nitrophenyl ester by reaction with 4-nitrophenol via 2-benzoyloxymethylbenzoyl chloride formation. 2-[2-(Benzoyloxymethyl)benzamido]acetamide by treating with glycinamide and followed by addition of PCl3.