CAS 3006-96-0 4-(Hydroxymethyl)benzoic acid (HCID 76360)

Names & identifiers

Preferred name: 4-(Hydroxymethyl)benzoic acid
IUPAC: 4-(hydroxymethyl)benzoic acid
English name: 4-(Hydroxymethyl)benzoic acid
Molecular formula: C8H8O3
Molecular weight: 152.15

Names & synonyms

4-(Hydroxymethyl)benzoic acid3006-96-0Benzoic acid, 4-(hydroxymethyl)-UNII-9Z28L8STHD9Z28L8STHDp-(hydroxymethyl)benzoic acidP-CARBOXYBENZYL ALCOHOLDTXSID40184111.ALPHA.-HYDROXY-P-TOLUIC ACIDRefChem:97475DTXCID50106602ALPHA-HYDROXY-P-TOLUIC ACID

Show more names

HMBA4-Hydroxythylbenzoic acid4-(hydroxymethyl)benzoatehb linkerHMBA NovabiochemRARECHEM AL BO 1443Eprosartan USP RC ECarbadox Impurity 3

628-233-94-HYDROXYMETHYLBENZOIC ACIDHMBA Linker96937-45-0MFCD000175984-hydroxymethyl-benzoic acid4-(hydroxymethyl)-benzoic acidBenzoic acid, 4-hydroxymethyl-

Database identifiers

CAS: 3006-96-0
PubChem CID: 76360
DTXSID: DTXSID40184111
ChEMBL: CHEMBL4636837
UNII: 9Z28L8STHD
EC Number: 628-233-9
Nikkaji: J256.581A

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 136

Experimental & physicochemical properties

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

LogP0.92

Physicochemical properties

Melting point: 182 · 182-185 °C (lit.)
Boiling point: 140 · 140-150 °C(Press: 9 Torr)
Density: 1.314 · 1.314±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO, Methanol
pka: 4.16 · 4.16±0.10(Predicted)
form: Coarse Fibers
color: White
BRN: 2690023 · 2690023
InChI: InChI=1S/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11)
InChIKey: WWYFPDXEIFBNKE-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(CO)C=C1
LogP: 0.93 · 0.930
CAS DataBase Reference: 3006 · 3006-96-0(CAS DataBase Reference)
FDA UNII: 9 Z28L8STHD · 9Z28L8STHD
UNSPSC Code: 12352106 · 12352106
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 305 · P305+P351+P338-P280g-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
HS Code: 29181990 · 29181990
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 47 reports by companies from 6 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: 29181990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P305+P351+P338-P280g-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Uses & manufacturing

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Applications · 3 items

UsesThis linkage reagent for SPPS is essentially acid stable. It is useful in combination with Fmoc-amino acids. Its peptide esters are usually cleaved by basic or nucleophilic reagents, especially by ammonia in the preparation of peptide amides.

Uses4-(Hydroxymethyl)benzoic Acid (Eprosartan USP Related Compound E) is an intermediate in the synthesis of Eprosartan (E590100), a prototype of the imidazoleacrylic acid angiotensin II receptor antagonists used as an antihypertensive agent.

Uses4-(Hydroxymethyl)benzoic Acid is an intermediate in the synthesis of Eprosartan (E590100), a prototype of the imidazoleacrylic acid angiotensin II receptor antagonists used as an antihypertensive age nt.