| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 9 | Yes |
Popular Name: Benzoic acid Benzoic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: , 101969-75-9 , 1079-02-3 , 120-55-8 , 136015-44-6 , 149105-19-1 , 1589-66-8 , 16909-22-1 , 1863-63-4 , 2090-05-3 , 26021-56-7 , 261360-75-2 , 3129-92-8 , 4196-86-5 , 5/3/2090 12:00:00 AM , 532-31-0 , 532-32-1 , 545375-30-2 , 553-54-8 , 553-70-8 , 582-25-2 , 65-85-0 , 66019-07-6 , 932-69-4 , 942-89-2 , 98-89-5 , N/A , [1863-63-4] , [2090-05-3] , [3129-92-8] , [553-54-8] , [582-25-2] , [65-85-0] , [932-69-4]
(R)-(+)-4-(Hydroxymethyl)-2-oxazolidinonebenzoate
(S)-2-aminobut-3-en-1-ol, benzoate salt
2-AMINOBUT-3-EN-1-OL,BENZOATESALT
2-Aminoethyl benzoate hydrochloride
2-Benzoyloxyethylamine hydrochloride
2-Fluoro-4'-hydroxybenzophenone
532-32-1; D02277; Sodium benzoate (JP16/NF); Sodium benzoate (TN)
582-25-2; D05576; Potassium benzoate (NF)
65-85-0; benzenecarboxylic acid; benzoate; benzoic acid; phenylformic acid
Aromatic acid; Aromatic carboxylic acid; C00539
Benzoic acid copper(II) salt hydrate, 96%
Benzoic acid on polystyrene, 1.6-2.1 mmol/g
Benzoic Acid Zone Refined (number of passes:20)
Benzoic acid, 99.5%, for analysis
Calcium benzoate hydrate, 98%, water <8%
Cyclohexanamine benzoate hydrochloride
Ethanolamine benzoate hydrochloride
Ethanolamine benzoate hydrochloride, 98+%
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.85 | 5.06 | -49.56 | 0 | 2 | -1 | 40 | 121.115 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 1.238 | Bitter DB |
| Melting_Point | 114-116? | Alfa-Aesar |
| Melting_Point | 114-116° | Alfa-Aesar |
| mp | 115 - 119 | MolMall (formerly Molecular Diversity Preservation International) |
| Mp [°C] | 121 - 123 | Acros Organics |
| Melting_Point | 121-124? | Alfa-Aesar |
| Melting_Point | 121-124° | Alfa-Aesar |
| MP | 121-125° | Oakwood Chemical |
| MP | 124 | TCI |
| MP | 125 | TCI |
| Melting_Point | 141-142? | Alfa-Aesar |
| Melting_Point | 141-142° | Alfa-Aesar |
| MP | 192 - 198 | Enamine Building Blocks |
| Melting_Point | 192-198? dec. | Alfa-Aesar |
| Melting_Point | 192-198° dec. | Alfa-Aesar |
| MP | 192...198 | Enamine Building Blocks |
| BP | 249 | TCI |
| Boiling_Point | 249? | Alfa-Aesar |
| Boiling_Point | 249° | Alfa-Aesar |
| UniProt Database Links | 3HBCL_THAAR; 4HBCL_RHOPA; AADR_RHOPA; AAE20_ARATH; AAMT2_MAIZE; AAMT3_MAIZE; ACMAT_VITLA; AHK4_ARATH; ALDO4_ARATH; ANDAC_BURCE; ANDAD_BURCE; ANTDA_ACIAD; ANTDB_ACIAD; CAR_MYCMM; CAR_NOCIO; CATA_ACIGI; CBACL_PSEUC; CBDA_BURCE; CBDB_BURCE; CBDC_BURCE; COCE_ | ChEBI |
| ALOGPS_SOLUBILITY | 7.08e+00 g/l | DrugBank-experimental |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 99% | Fluorochem |
| Mp [°C] | >300 | Acros Organics |
| Melting_Point | >300? | Alfa-Aesar |
| Melting_Point | >300° | Alfa-Aesar |
| Therapy | antifungal | SMDC Iconix |
| Patent Database Links | EP0850934; EP0908457; EP1095939; EP1361223; EP1386908; EP1510208; EP1514871; EP1514874; EP1535921; EP1577294; EP1586571; EP1591114; EP1616567; EP1618882; EP1632229; EP1658846; EP1693460; EP1707205; EP1714676; EP1738756; EP1749821; EP1757284; EP1787652; EP | ChEBI |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H318: Causes serious eye damage; H335: May cause respiratory irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled | Acros Organics |
| Target | Others | Selleck Chemicals |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing | Acros Organics |
| P phrase | P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell | Acros Organics |
| P phrase | P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P280: Wear protective gloves/protective clothing/ey | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R36: Irritating to eyes. | Acros Organics |
| R phrase | R37: Irritating to respiratory system.; R41: Risk of serious damage to eyes. | Acros Organics |
| S phrase | S22: Do not breathe dust. | Acros Organics |
| PUBCHEM_PATENT_ID | US4127499; US4199363; US4304769 | IBM Patent Data |
| PUBCHEM_PATENT_ID | US4871668; US5021088 | IBM Patent Data |
| Hazard | XI: Irritant | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.