Basic information
- CAS
4518-10-9- Standard SMILES
COC(=O)c1cccc(N)c1- InChIKey
VZDNXXPBYLGWOS-UHFFFAOYSA-N- Molecular formula
- C8H9NO2
- Average molar mass
- 151.16 g/mol
- Monoisotopic mass
- 151.06332853
Overview
Methyl 3-aminobenzoate is a benzoate ester.
Names & identifiers
- Preferred name
- Benzoic acid, 3-amino-, methyl ester
- IUPAC
- methyl 3-aminobenzoate
- English name
- Methyl 3-aminobenzoate
- Molecular formula
- C8H9NO2
- Molecular weight
- 151.16
Names & synonyms
Methyl 3-aminobenzoateBenzoic acid, 3-amino-, methyl esterMethyl m-aminobenzoateMethyl-3-aminobenzoateMethyl-m-aminobenzoateDTXSID7063506EINECS 224-842-5AI3-03339RefChem:118392DTXCID0040389224-842-5InChI=1/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H
Show more names
AKOS BB-7959ASISCHEM C75340Compound Fr14196ZERENEX E/5111116Methyl3-aminobenzoate,98+%3-Aminobenzoic acid methylMethyl 3-Aminobenzoate >
VZDNXXPBYLGWOS-UHFFFAOYSA-N4518-10-93-Aminobenzoic Acid Methyl Ester3-Amino-benzoic acid methyl estermethyl3-aminobenzoate3-(Methoxycarbonyl)anilineMFCD00017102m-aminobenzoic acid methyl ester
Database identifiers
- CAS
4518-10-9- PubChem CID
- 78274
- DTXSID
DTXSID7063506- ChEBI
CHEBI:194931- UNII
- T278MY2TG5
- EC Number
- 224-842-5
- Nikkaji
- J38.361I
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 147
Physicochemical properties
- Melting point
- 42 °C · ≥42 °C
- Boiling point
- 170 °C · 170 °C / 20mmHg
- Density
- 1 · 1,232 g/cm3
- refractive index
- 1.581 · 1.5810 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Deuterated Chloroform
- form
- Crystalline Powder or Crystals
- pka
- 1 · pK1:3.64(+1) (25°C)
- color
- Light beige to brown
- Water Solubility
- Slightly soluble in water (0.1-1%) .
- BRN
- 1101468 · 1101468
- Major Application
- peptide synthesis
- InChI
- 1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3
- InChIKey
- VZDNXXPBYLGWOS-UHFFFAOYSA-N
- SMILES
- COC(=O)c1cccc(N)c1
- LogP
- 1.01 · 1.010 (est)
- CAS DataBase Reference
- 4518 · 4518-10-9(CAS DataBase Reference)
- EPA Substance Registry System
- 3 · Benzoic acid, 3-amino-, methyl ester (4518-10-9)
- UNSPSC Code
- 12352209 · 12352209
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xn,Xi
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 36 · 36/37/39-26-37
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29224999 · 29224999
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 · Eye Irrit. 2
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (87.5%): 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 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (87.5%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29224999
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 36/37/39-26-37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3-amino-, methyl ester: ACTIVE
Applications
UsesMethyl 3-aminobenzoate, is an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
河北凡博医药科技有限公司15588346797
常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Jinan Liheng Biotechnology Co., Ltd.15865262812 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海钰康生物科技有限公司18939844854 · [email protected]
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
济南精合医药科技有限公司0531-88811783 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
武汉泰凯塞科技有限公司027-86697669 13986148687 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海睿升化工科技有限公司+86-021-50935922
上海昶衍化工科技有限公司021-20242659 18930833303 · [email protected]
北京环宇世纪化学科技有限公司hysj_bj.com
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
北京奥秘佳得医药科技有限公司+86-13522808617 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
郑州萃智医药科技有限公司19943855286 · [email protected]
上海马氏化学科技有限公司19916721580 · [email protected]
天津安浩生物科技有限公司[email protected]
上海永叶生物科技有限公司86-021-61559134 15921386130 · [email protected]
常州天瑞医药科技有限公司0519-85386832 13382812559 · [email protected]
上海嵩爰化工科技有限公司010-1234567 18521000990 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
江苏明化合晟生物科技有限公司0519-85170101 · [email protected]
武汉德拜技术有限公司18086626237 18086626237 · [email protected]
重庆奥舍生物化工有限公司023-63225655 13320248848 · [email protected]
上海皓之翔生物科技有限公司（原上海拓青化工有限公司）526763801 13301653310 · [email protected]
诺尔凯立科技有限公司86-(0)21-31261262 373522135 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
成都润泽本土化工有限公司028-88469284 18000562381 · [email protected]
上海思言生物科技有限公司021-50908862，442785678，326799392 18721037013 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
上海超岚化工科技中心（原上海巢莱）0-2022843681 15618226720 · [email protected]
郑州艾克姆化工有限公司0371-0371-55629727 13323845623 · [email protected]
Additional notes
DefinitionChEBI: Methyl 3-aminobenzoate is a benzoate ester.
Related reactions
171 records
Compound notes
Loading…